4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide

C26H27FN10O — CID 67391507

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)n1
InChIInChI=1S/C26H27FN10O/c1-17-2-3-21(23(27)33-17)34-25(38)35-10-5-19(6-11-35)36-14-26(15-36,7-8-28)37-13-18(12-32-37)22-20-4-9-29-24(20)31-16-30-22/h2-4,9,12-13,16,19H,5-7,10-11,14-15H2,1H3,(H,34,38)(H,29,30,31)
InChIKeyQSSMIMCSABPCMB-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.29
Rot. Bonds5

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 67391507) has the molecular formula C26H27FN10O and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide
PubChem CID67391507
Molecular FormulaC26H27FN10O
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)n1
InChIInChI=1S/C26H27FN10O/c1-17-2-3-21(23(27)33-17)34-25(38)35-10-5-19(6-11-35)36-14-26(15-36,7-8-28)37-13-18(12-32-37)22-20-4-9-29-24(20)31-16-30-22/h2-4,9,12-13,16,19H,5-7,10-11,14-15H2,1H3,(H,34,38)(H,29,30,31)
InChIKeyQSSMIMCSABPCMB-UHFFFAOYSA-N
XLogP3.29
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide (CID 67391507) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(F)n1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is QSSMIMCSABPCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN10O/c1-17-2-3-21(23(27)33-17)34-25(38)35-10-5-19(6-11-35)36-14-26(15-36,7-8-28)37-13-18(12-32-37)22-20-4-9-29-24(20)31-16-30-22/h2-4,9,12-13,16,19H,5-7,10-11,14-15H2,1H3,(H,34,38)(H,29,30,31).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluoro-6-methyl-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 67391507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).