N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide

C30H31ClFN5O4 — CID 134323136

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide (PubChem CID 134323136) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
• PubChem CID: 134323136
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
• SMILES: COc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncnn1C
• InChI: InChI=1S/C30H31ClFN5O4/c1-30(20-7-8-20,26-12-11-24(39-3)28(36-26)18-5-9-22(32)21(31)13-18)16-33-29(38)19-6-10-23(25(14-19)40-4)41-15-27-34-17-35-37(27)2/h5-6,9-14,17,20H,7-8,15-16H2,1-4H3,(H,33,38)
• InChIKey: MSWSHYKBZYVRJJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide (CID 134323136) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide is COc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncnn1C.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide?

The InChIKey is MSWSHYKBZYVRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-30(20-7-8-20,26-12-11-24(39-3)28(36-26)18-5-9-22(32)21(31)13-18)16-33-29(38)19-6-10-23(25(14-19)40-4)41-15-27-34-17-35-37(27)2/h5-6,9-14,17,20H,7-8,15-16H2,1-4H3,(H,33,38).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide has a molecular weight of 580.06 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide is sourced from PubChem (CID 134323136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).