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

C29H29ClFN5O4 — CID 134323150

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide (PubChem CID 134323150) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide
• PubChem CID: 134323150
• Molecular Formula: C29H29ClFN5O4
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide
• SMILES: COc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncn[nH]1
• InChI: InChI=1S/C29H29ClFN5O4/c1-29(19-6-7-19,25-11-10-23(38-2)27(35-25)17-4-8-21(31)20(30)12-17)15-32-28(37)18-5-9-22(24(13-18)39-3)40-14-26-33-16-34-36-26/h4-5,8-13,16,19H,6-7,14-15H2,1-3H3,(H,32,37)(H,33,34,36)
• InChIKey: UFOSQLDCFLBDAP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1H-1,2,4-triazol-5-ylmethoxy)benzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide (CID 134323150) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide.

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

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide is COc1cc(C(=O)NCC(C)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncn[nH]1.

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

The InChIKey is UFOSQLDCFLBDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-29(19-6-7-19,25-11-10-23(38-2)27(35-25)17-4-8-21(31)20(30)12-17)15-32-28(37)18-5-9-22(24(13-18)39-3)40-14-26-33-16-34-36-26/h4-5,8-13,16,19H,6-7,14-15H2,1-3H3,(H,32,37)(H,33,34,36).

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

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylpropyl]-3-methoxy-4-(1H-1,2,4-triazol-5-ylmethoxy)benzamide has a molecular weight of 566.03 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-1,2,4-triazol-5-ylmethoxy)benzamide is sourced from PubChem (CID 134323150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).