N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide

C27H25F4N7O — CID 169262404

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide (PubChem CID 169262404) has the molecular formula C27H25F4N7O and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
• PubChem CID: 169262404
• Molecular Formula: C27H25F4N7O
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
• SMILES: C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(Cn4ccnn4)cc3F)c2F)C1
• InChI: InChI=1S/C27H25F4N7O/c1-15-8-17(32)14-37(12-15)23-4-5-33-11-22(23)35-27(39)18-2-3-19(28)25(26(18)31)24-20(29)9-16(10-21(24)30)13-38-7-6-34-36-38/h2-7,9-11,15,17H,8,12-14,32H2,1H3,(H,35,39)/t15-,17+/m1/s1
• InChIKey: KKWLKNIMJJIUCA-WBVHZDCISA-N
• XLogP: 4.37
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide (CID 169262404) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(Cn4ccnn4)cc3F)c2F)C1.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?

The InChIKey is KKWLKNIMJJIUCA-WBVHZDCISA-N. The full InChI is InChI=1S/C27H25F4N7O/c1-15-8-17(32)14-37(12-15)23-4-5-33-11-22(23)35-27(39)18-2-3-19(28)25(26(18)31)24-20(29)9-16(10-21(24)30)13-38-7-6-34-36-38/h2-7,9-11,15,17H,8,12-14,32H2,1H3,(H,35,39)/t15-,17+/m1/s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide has a molecular weight of 539.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 169262404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).