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

C29H29ClFN5O5S — CID 134323135

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide (PubChem CID 134323135) has the molecular formula C29H29ClFN5O5S and a molecular weight of 614.10 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
• PubChem CID: 134323135
• Molecular Formula: C29H29ClFN5O5S
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.16
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
• SMILES: COc1cc(C(=O)NCC(SO)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCc1ncnn1C
• InChI: InChI=1S/C29H29ClFN5O5S/c1-36-26(33-16-34-36)14-41-22-9-5-18(13-24(22)40-3)28(37)32-15-29(42-38,19-6-7-19)25-11-10-23(39-2)27(35-25)17-4-8-21(31)20(30)12-17/h4-5,8-13,16,19,38H,6-7,14-15H2,1-3H3,(H,32,37)
• InChIKey: KKENBMMDNSDJRD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide (CID 134323135) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide is COc1cc(C(=O)NCC(SO)(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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide?

The InChIKey is KKENBMMDNSDJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O5S/c1-36-26(33-16-34-36)14-41-22-9-5-18(13-24(22)40-3)28(37)32-15-29(42-38,19-6-7-19)25-11-10-23(39-2)27(35-25)17-4-8-21(31)20(30)12-17/h4-5,8-13,16,19,38H,6-7,14-15H2,1-3H3,(H,32,37).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-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-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide has a molecular weight of 614.10 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxysulfanylethyl]-3-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide is sourced from PubChem (CID 134323135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).