1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide

C23H21F3N6O — CID 76534253

IUPAC1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NC2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1
InChIInChI=1S/C23H21F3N6O/c24-12-6-15-16(10-29-20(15)28-9-12)19-17(25)8-18(26)21(32-19)30-13-2-1-3-14(7-13)31-22(33)23(11-27)4-5-23/h6,8-10,13-14H,1-5,7H2,(H,28,29)(H,30,32)(H,31,33)
InChIKeyYBQFNPGXWHPAFC-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.19
Rot. Bonds5

About 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide

1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide (PubChem CID 76534253) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide
PubChem CID76534253
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NC2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1
InChIInChI=1S/C23H21F3N6O/c24-12-6-15-16(10-29-20(15)28-9-12)19-17(25)8-18(26)21(32-19)30-13-2-1-3-14(7-13)31-22(33)23(11-27)4-5-23/h6,8-10,13-14H,1-5,7H2,(H,28,29)(H,30,32)(H,31,33)
InChIKeyYBQFNPGXWHPAFC-UHFFFAOYSA-N
XLogP4.19
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

3-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
CID 57388493
N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 123333932
N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
CID 76534236
(3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
CID 123778503
(3S)-N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 149433107
(3R)-N-[(1S,3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57388490
(6S,7S)-7-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 57388745
5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 146326214
N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
CID 145012804
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-isocyanocyclopropane-1-carboxamide
CID 140627566
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
CID 71251347

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide (CID 76534253) is 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide is N#CC1(C(=O)NC2CCCC(Nc3nc(-c4c[nH]c5ncc(F)cc45)c(F)cc3F)C2)CC1.
What is the InChIKey of 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide?
The InChIKey is YBQFNPGXWHPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c24-12-6-15-16(10-29-20(15)28-9-12)19-17(25)8-18(26)21(32-19)30-13-2-1-3-14(7-13)31-22(33)23(11-27)4-5-23/h6,8-10,13-14H,1-5,7H2,(H,28,29)(H,30,32)(H,31,33).
What are the key properties of 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide?
1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 76534253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).