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

C27H26FN7O2 — CID 67391398

IUPAC2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)cc3F)CC2)C1
InChIInChI=1S/C27H26FN7O2/c28-24-13-20(36)1-2-23(24)26(37)33-11-5-19(6-12-33)34-16-27(17-34,7-8-29)35-15-18(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,19,36H,5-7,11-12,16-17H2,(H,30,31)
InChIKeyDMDURKJRBQMCDG-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.50
Rot. Bonds5

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

2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391398) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391398
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)cc3F)CC2)C1
InChIInChI=1S/C27H26FN7O2/c28-24-13-20(36)1-2-23(24)26(37)33-11-5-19(6-12-33)34-16-27(17-34,7-8-29)35-15-18(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,19,36H,5-7,11-12,16-17H2,(H,30,31)
InChIKeyDMDURKJRBQMCDG-UHFFFAOYSA-N
XLogP3.50
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US9999619, Example 3
CID 53379571
US9999619, Example 5
CID 53379676
US9999619, Example 6
CID 53379677
US9999619, Example 7
CID 53379678
US9999619, Example 22
CID 53379961
US9999619, Example 26
CID 53379964
US9999619, Example 28
CID 53379965
US9999619, Example 33
CID 53380054
US9999619, Example 27
CID 53380055
US9999619, Example 36
CID 53380149
US9999619, Example 37
CID 53380150
US9999619, Example 39
CID 53380152

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391398) is 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(O)cc3F)CC2)C1.
What is the InChIKey of 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DMDURKJRBQMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-24-13-20(36)1-2-23(24)26(37)33-11-5-19(6-12-33)34-16-27(17-34,7-8-29)35-15-18(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,19,36H,5-7,11-12,16-17H2,(H,30,31).
What are the key properties of 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).