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

C27H23F5N8O — CID 58431297

IUPAC2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C27H23F5N8O/c28-20-12-36-24-18(1-8-35-24)21(20)16-11-37-40(13-16)26(5-6-33)14-39(15-26)17-3-9-38(10-4-17)25(41)19-2-7-34-23(22(19)29)27(30,31)32/h1-2,7-8,11-13,17H,3-5,9-10,14-15H2,(H,35,36)
InChIKeyABSQBBVXFSWQRK-UHFFFAOYSA-N
MW570.53 g/mol
LogP4.35
Rot. Bonds5

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

2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431297) has the molecular formula C27H23F5N8O and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID58431297
Molecular FormulaC27H23F5N8O
Molecular Weight570.53 g/mol
Exact Mass570.19
IUPAC Name2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C27H23F5N8O/c28-20-12-36-24-18(1-8-35-24)21(20)16-11-37-40(13-16)26(5-6-33)14-39(15-26)17-3-9-38(10-4-17)25(41)19-2-7-34-23(22(19)29)27(30,31)32/h1-2,7-8,11-13,17H,3-5,9-10,14-15H2,(H,35,36)
InChIKeyABSQBBVXFSWQRK-UHFFFAOYSA-N
XLogP4.35
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 58431297) is 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.
What is the InChIKey of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is ABSQBBVXFSWQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N8O/c28-20-12-36-24-18(1-8-35-24)21(20)16-11-37-40(13-16)26(5-6-33)14-39(15-26)17-3-9-38(10-4-17)25(41)19-2-7-34-23(22(19)29)27(30,31)32/h1-2,7-8,11-13,17H,3-5,9-10,14-15H2,(H,35,36).
What are the key properties of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 570.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).