N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H30F3N9O2 — CID 70903007

About N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70903007) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 70903007
• Molecular Formula: C28H30F3N9O2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COCCN1CCCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C28H30F3N9O2/c1-19-26(14-22(16-34-19)35-27(41)24-13-21(4-5-33-24)28(29,30)31)40-18-25(36-37-40)20-12-23(17-32-15-20)39-7-3-6-38(8-9-39)10-11-42-2/h4-5,12-18H,3,6-11H2,1-2H3,(H,35,41)
• InChIKey: FEEKKXCKZGOKDK-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70903007) is N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is COCCN1CCCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.

What is the InChIKey of N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is FEEKKXCKZGOKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-19-26(14-22(16-34-19)35-27(41)24-13-21(4-5-33-24)28(29,30)31)40-18-25(36-37-40)20-12-23(17-32-15-20)39-7-3-6-38(8-9-39)10-11-42-2/h4-5,12-18H,3,6-11H2,1-2H3,(H,35,41).

What are the key properties of N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).