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

C28H28F3N9O — CID 146047469

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

N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide (PubChem CID 146047469) has the molecular formula C28H28F3N9O and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide
• PubChem CID: 146047469
• Molecular Formula: C28H28F3N9O
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide
• SMILES: Cc1nc(C(F)(F)F)ccc1N(C(=O)N1CCCCC1)N1CC(CC#N)(n2ccc(-c3ncnc4[nH]ccc34)c2)C1
• InChI: InChI=1S/C28H28F3N9O/c1-19-22(5-6-23(36-19)28(29,30)31)40(26(41)37-12-3-2-4-13-37)39-16-27(17-39,9-10-32)38-14-8-20(15-38)24-21-7-11-33-25(21)35-18-34-24/h5-8,11,14-15,18H,2-4,9,12-13,16-17H2,1H3,(H,33,34,35)
• InChIKey: GWOFDKCAKHPTNI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide?

The IUPAC name of N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide (CID 146047469) is N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide?

The canonical SMILES for N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide is Cc1nc(C(F)(F)F)ccc1N(C(=O)N1CCCCC1)N1CC(CC#N)(n2ccc(-c3ncnc4[nH]ccc34)c2)C1.

What is the InChIKey of N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide?

The InChIKey is GWOFDKCAKHPTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O/c1-19-22(5-6-23(36-19)28(29,30)31)40(26(41)37-12-3-2-4-13-37)39-16-27(17-39,9-10-32)38-14-8-20(15-38)24-21-7-11-33-25(21)35-18-34-24/h5-8,11,14-15,18H,2-4,9,12-13,16-17H2,1H3,(H,33,34,35).

What are the key properties of N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide?

N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide has a molecular weight of 563.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyanomethyl)-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-1-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 146047469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).