(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol

C19H24F2N4O — CID 144710189

IUPAC(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol
SMILESC/C(O)=C(/C(N)=CN)c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H24F2N4O/c1-12(26)18(15(23)9-22)14-8-17-16(24-10-14)4-7-25(17)11-13-2-5-19(20,21)6-3-13/h4,7-10,13,26H,2-3,5-6,11,22-23H2,1H3/b15-9?,18-12-
InChIKeyIYSPYGAQODZCTB-NJGUCXQBSA-N
MW362.42 g/mol
LogP3.91
Rot. Bonds4

About (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol

(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol (PubChem CID 144710189) has the molecular formula C19H24F2N4O and a molecular weight of 362.42 g/mol. Its IUPAC name is (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol.

Molecular Properties

Compound Name(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol
PubChem CID144710189
Molecular FormulaC19H24F2N4O
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol
SMILESC/C(O)=C(/C(N)=CN)c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C19H24F2N4O/c1-12(26)18(15(23)9-22)14-8-17-16(24-10-14)4-7-25(17)11-13-2-5-19(20,21)6-3-13/h4,7-10,13,26H,2-3,5-6,11,22-23H2,1H3/b15-9?,18-12-
InChIKeyIYSPYGAQODZCTB-NJGUCXQBSA-N
XLogP3.91
TPSA90.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(4,4-difluorocyclohexyl)methyl]-6-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 118059661
5-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-N-methylpyridine-2-carboxamide
CID 118059761
1-[(4,4-difluorocyclohexyl)methyl]indol-5-amine
CID 156881348
4,6-dichloro-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-c]pyridine
CID 172634701
(Z)-1-[1-[(4,4-difluorocyclohexyl)methyl]-3-(4-ethylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-hydrazinyl-N-methylprop-1-en-1-amine
CID 144710125
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
4-[[6-(2-hydroxyethoxy)pyrrolo[3,2-b]pyridin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 172581946
ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
CID 155720468
1-[1-(cyclopentylmethyl)indol-6-yl]ethanone
CID 115106717
1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridine;hydrochloride
CID 158417064
1-(cyclopentylmethyl)-N'-hydroxyindole-6-carboximidamide
CID 107917535
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059594

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol?
The IUPAC name of (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol (CID 144710189) is (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol.
What is the SMILES notation for (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol?
The canonical SMILES for (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol is C/C(O)=C(/C(N)=CN)c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.
What is the InChIKey of (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol?
The InChIKey is IYSPYGAQODZCTB-NJGUCXQBSA-N. The full InChI is InChI=1S/C19H24F2N4O/c1-12(26)18(15(23)9-22)14-8-17-16(24-10-14)4-7-25(17)11-13-2-5-19(20,21)6-3-13/h4,7-10,13,26H,2-3,5-6,11,22-23H2,1H3/b15-9?,18-12-.
What are the key properties of (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol?
(2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol has a molecular weight of 362.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,5-diamino-3-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]penta-2,4-dien-2-ol is sourced from PubChem (CID 144710189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).