2-[1-[1-(3-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 67391468

IUPAC2-[1-[1-(3-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)c(F)c3)CC2)C1
InChIInChI=1S/C27H26FN7O2/c28-23-13-18(1-2-24(23)36)26(37)33-11-5-20(6-12-33)34-16-27(17-34,7-8-29)35-15-19(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,20,36H,5-7,11-12,16-17H2,(H,30,31)
InChIKeyFSMLEFFQVXGPGK-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.50
Rot. Bonds5

About 2-[1-[1-(3-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-(3-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 67391468) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[1-[1-(3-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-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391468
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name2-[1-[1-(3-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)c(F)c3)CC2)C1
InChIInChI=1S/C27H26FN7O2/c28-23-13-18(1-2-24(23)36)26(37)33-11-5-20(6-12-33)34-16-27(17-34,7-8-29)35-15-19(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,20,36H,5-7,11-12,16-17H2,(H,30,31)
InChIKeyFSMLEFFQVXGPGK-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-(3-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-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-(3-fluoro-4-hydroxybenzoyl)piperidin-4-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391468) is 2-[1-[1-(3-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-(3-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-(3-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)c(F)c3)CC2)C1.
What is the InChIKey of 2-[1-[1-(3-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 FSMLEFFQVXGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-23-13-18(1-2-24(23)36)26(37)33-11-5-20(6-12-33)34-16-27(17-34,7-8-29)35-15-19(14-32-35)21-3-9-30-25-22(21)4-10-31-25/h1-4,9-10,13-15,20,36H,5-7,11-12,16-17H2,(H,30,31).
What are the key properties of 2-[1-[1-(3-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-(3-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-(3-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 67391468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).