3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

C34H33ClFN7O3 — CID 176769201

About 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 176769201) has the molecular formula C34H33ClFN7O3 and a molecular weight of 642.14 g/mol. Its IUPAC name is 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 176769201
• Molecular Formula: C34H33ClFN7O3
• Molecular Weight: 642.14 g/mol
• Exact Mass: 641.23
• IUPAC Name: 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
• SMILES: CNC(=O)c1nc(-c2cnc(CN3CCC(c4cccc5c4O[C@](C)(c4ccc(Cl)cc4F)O5)CC3)c(CC3(C#N)CC3)c2)n[nH]1
• InChI: InChI=1S/C34H33ClFN7O3/c1-33(25-7-6-23(35)15-26(25)36)45-28-5-3-4-24(29(28)46-33)20-8-12-43(13-9-20)18-27-21(16-34(19-37)10-11-34)14-22(17-39-27)30-40-31(42-41-30)32(44)38-2/h3-7,14-15,17,20H,8-13,16,18H2,1-2H3,(H,38,44)(H,40,41,42)/t33-/m1/s1
• InChIKey: ZCRRRWATIUCKEN-MGBGTMOVSA-N
• XLogP: 5.89
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (CID 176769201) is 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is CNC(=O)c1nc(-c2cnc(CN3CCC(c4cccc5c4O[C@](C)(c4ccc(Cl)cc4F)O5)CC3)c(CC3(C#N)CC3)c2)n[nH]1.

What is the InChIKey of 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is ZCRRRWATIUCKEN-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H33ClFN7O3/c1-33(25-7-6-23(35)15-26(25)36)45-28-5-3-4-24(29(28)46-33)20-8-12-43(13-9-20)18-27-21(16-34(19-37)10-11-34)14-22(17-39-27)30-40-31(42-41-30)32(44)38-2/h3-7,14-15,17,20H,8-13,16,18H2,1-2H3,(H,38,44)(H,40,41,42)/t33-/m1/s1.

What are the key properties of 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?

3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 642.14 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-[(1-cyanocyclopropyl)methyl]-3-pyridinyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 176769201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).