2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H30F3N7O — CID 67392043

IUPAC2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCC(F)(F)CC3)CC2)C1
InChIInChI=1S/C27H30F3N7O/c28-22-14-33-24-21(3-10-32-24)23(22)19-13-34-37(15-19)26(8-9-31)16-36(17-26)20-4-11-35(12-5-20)25(38)18-1-6-27(29,30)7-2-18/h3,10,13-15,18,20H,1-2,4-8,11-12,16-17H2,(H,32,33)
InChIKeyGYKTUKONDFVHDX-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.31
Rot. Bonds5

About 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67392043) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67392043
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCC(F)(F)CC3)CC2)C1
InChIInChI=1S/C27H30F3N7O/c28-22-14-33-24-21(3-10-32-24)23(22)19-13-34-37(15-19)26(8-9-31)16-36(17-26)20-4-11-35(12-5-20)25(38)18-1-6-27(29,30)7-2-18/h3,10,13-15,18,20H,1-2,4-8,11-12,16-17H2,(H,32,33)
InChIKeyGYKTUKONDFVHDX-UHFFFAOYSA-N
XLogP4.31
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

Itacitinib
CID 53380437
Itacitinib adipate
CID 67390313
4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58431300
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 62705860
(4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(2-phenylpyrrolidin-1-yl)methanone
CID 11596252
4-Amino-N-(4-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-Piperidinecarboxamide, 4-amino-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-n-[[4-(trifluoromethyl)phenyl]methyl]-
CID 45141815
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023
(S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-fluorobenzamide
CID 46837907
(S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-2,4-difluorobenzamide
CID 46838189
4-amino-N-[1-(4-fluorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750418

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67392043) is 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)C3CCC(F)(F)CC3)CC2)C1.
What is the InChIKey of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GYKTUKONDFVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c28-22-14-33-24-21(3-10-32-24)23(22)19-13-34-37(15-19)26(8-9-31)16-36(17-26)20-4-11-35(12-5-20)25(38)18-1-6-27(29,30)7-2-18/h3,10,13-15,18,20H,1-2,4-8,11-12,16-17H2,(H,32,33).
What are the key properties of 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 525.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67392043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).