ISDA: 29MM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J30

IUPAC Name: (4S)-1'-[5-(3-chloranyl-2-pyrazol-1-yl-pyridin-4-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnn(-c2cc(Sc3cnc(N4CCC5(CC4)Cc4ccnn4C5)cn3)ccn2)c1

InChI: InChI=1S/C22H22N8S/c1-6-26-29(9-1)19-12-18(3-7-23-19)31-21-15-24-20(14-25-21)28-10-4-22(5-11-28)13-17-2-8-27-30(17)16-22/h1-3,6-9,12,14-15H,4-5,10-11,13,16H2

InChI Key: DASSPZXZHBPSNN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H22 Cl N9 S

Molecular weight: 479.988

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{S})-1'-[5-(3-chloranyl-2-pyrazol-1-yl-pyridin-4-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22ClN9S/c23-19-16(3-7-25-21(19)31-9-1-6-28-31)33-18-13-26-17(12-27-18)30-10-4-22(5-11-30)14-32-15(20(22)24)2-8-29-32/h1-3,6-9,12-13,20H,4-5,10-11,14,24H2/t20-/m1/s1
InChIKey	InChI	1.06	VUJLHBJEBKDVNJ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1c2ccnn2CC13CCN(CC3)c4cnc(Sc5ccnc(n6cccn6)c5Cl)cn4
SMILES	CACTVS	3.385	N[CH]1c2ccnn2CC13CCN(CC3)c4cnc(Sc5ccnc(n6cccn6)c5Cl)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2c(c(ccn2)Sc3cnc(cn3)N4CCC5(CC4)Cn6c(ccn6)[C@H]5N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cnn(c1)c2c(c(ccn2)Sc3cnc(cn3)N4CCC5(CC4)Cn6c(ccn6)C5N)Cl

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