ISDA: 15OK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DTG

IUPAC Name: (1S)-2,2,2-trifluoro-1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C11H14N4/c1-2-6-15(7-3-1)11-9-4-5-12-10(9)13-8-14-11/h4-5,8H,1-3,6-7H2,(H,12,13,14)

InChI Key: CCLPCRBBSXRSNQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 F3 N4 O

Molecular weight: 300.280

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S)-2,2,2-trifluoro-1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethan-1-ol
OpenEye OEToolkits	3.1.0.0	(1~{S})-2,2,2-tris(fluoranyl)-1-[(3~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C(O)C1CCCN(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H15F3N4O/c14-13(15,16)10(21)8-2-1-5-20(6-8)12-9-3-4-17-11(9)18-7-19-12/h3-4,7-8,10,21H,1-2,5-6H2,(H,17,18,19)/t8-,10-/m0/s1
InChIKey	InChI	1.06	GJCCLDSILVYUPR-WPRPVWTQSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]([C@H]1CCCN(C1)c2ncnc3[nH]ccc23)C(F)(F)F
SMILES	CACTVS	3.385	O[CH]([CH]1CCCN(C1)c2ncnc3[nH]ccc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)[C@@H](C(F)(F)F)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC(C3)C(C(F)(F)F)O