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

C27H23ClF4N8O — CID 67391429

IUPAC2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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)c3cc(C(F)(F)F)ncc3Cl)CC2)C1
InChIInChI=1S/C27H23ClF4N8O/c28-20-11-35-22(27(30,31)32)9-19(20)25(41)38-7-2-17(3-8-38)39-14-26(15-39,4-5-33)40-13-16(10-37-40)23-18-1-6-34-24(18)36-12-21(23)29/h1,6,9-13,17H,2-4,7-8,14-15H2,(H,34,36)
InChIKeyPKGGGRQJYMCPGJ-UHFFFAOYSA-N
MW586.98 g/mol
LogP4.86
Rot. Bonds5

About 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391429) has the molecular formula C27H23ClF4N8O and a molecular weight of 586.98 g/mol. Its IUPAC name is 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391429
Molecular FormulaC27H23ClF4N8O
Molecular Weight586.98 g/mol
Exact Mass586.16
IUPAC Name2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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)c3cc(C(F)(F)F)ncc3Cl)CC2)C1
InChIInChI=1S/C27H23ClF4N8O/c28-20-11-35-22(27(30,31)32)9-19(20)25(41)38-7-2-17(3-8-38)39-14-26(15-39,4-5-33)40-13-16(10-37-40)23-18-1-6-34-24(18)36-12-21(23)29/h1,6,9-13,17H,2-4,7-8,14-15H2,(H,34,36)
InChIKeyPKGGGRQJYMCPGJ-UHFFFAOYSA-N
XLogP4.86
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391429) is 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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)c3cc(C(F)(F)F)ncc3Cl)CC2)C1.
What is the InChIKey of 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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 PKGGGRQJYMCPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N8O/c28-20-11-35-22(27(30,31)32)9-19(20)25(41)38-7-2-17(3-8-38)39-14-26(15-39,4-5-33)40-13-16(10-37-40)23-18-1-6-34-24(18)36-12-21(23)29/h1,6,9-13,17H,2-4,7-8,14-15H2,(H,34,36).
What are the key properties of 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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 586.98 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[5-chloro-2-(trifluoromethyl)pyridine-4-carbonyl]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 67391429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).