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

C27H29N9O — CID 166595647

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

N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide (PubChem CID 166595647) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide
• PubChem CID: 166595647
• Molecular Formula: C27H29N9O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide
• SMILES: Cc1cc(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)ccc1NC(=O)N1CCCCC1
• InChI: InChI=1S/C27H29N9O/c1-19-13-21(5-6-23(19)33-26(37)34-11-3-2-4-12-34)35-16-27(17-35,8-9-28)36-15-20(14-32-36)24-22-7-10-29-25(22)31-18-30-24/h5-7,10,13-15,18H,2-4,8,11-12,16-17H2,1H3,(H,33,37)(H,29,30,31)
• InChIKey: UVNSRQZWEXBKEQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide?

The IUPAC name of N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide (CID 166595647) is N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide?

The canonical SMILES for N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide is Cc1cc(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)ccc1NC(=O)N1CCCCC1.

What is the InChIKey of N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide?

The InChIKey is UVNSRQZWEXBKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-19-13-21(5-6-23(19)33-26(37)34-11-3-2-4-12-34)35-16-27(17-35,8-9-28)36-15-20(14-32-36)24-22-7-10-29-25(22)31-18-30-24/h5-7,10,13-15,18H,2-4,8,11-12,16-17H2,1H3,(H,33,37)(H,29,30,31).

What are the key properties of N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide?

N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-2-methylphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 166595647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).