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

C26H25ClFN9O — CID 67390956

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

N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide (PubChem CID 67390956) has the molecular formula C26H25ClFN9O and a molecular weight of 534.00 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 67390956
• Molecular Formula: C26H25ClFN9O
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)cc3Cl)CC2)C1
• InChI: InChI=1S/C26H25ClFN9O/c27-21-11-18(28)1-2-22(21)34-25(38)35-9-4-19(5-10-35)36-14-26(15-36,6-7-29)37-13-17(12-33-37)23-20-3-8-30-24(20)32-16-31-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,34,38)(H,30,31,32)
• InChIKey: CPPDLZQZWDUFBR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide (CID 67390956) is N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide.

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

The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)cc3Cl)CC2)C1.

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

The InChIKey is CPPDLZQZWDUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN9O/c27-21-11-18(28)1-2-22(21)34-25(38)35-9-4-19(5-10-35)36-14-26(15-36,6-7-29)37-13-17(12-33-37)23-20-3-8-30-24(20)32-16-31-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,34,38)(H,30,31,32).

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

N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide has a molecular weight of 534.00 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-fluorophenyl)-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67390956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).