N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide

C31H36ClF3N10O5 — CID 155071589

About N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide

N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155071589) has the molecular formula C31H36ClF3N10O5 and a molecular weight of 721.14 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 155071589
• Molecular Formula: C31H36ClF3N10O5
• Molecular Weight: 721.14 g/mol
• Exact Mass: 720.25
• IUPAC Name: N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
• SMILES: COCC1CCCN1C(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)NCC(C)(C)N
• InChI: InChI=1S/C31H36ClF3N10O5/c1-30(2,36)17-38-27(47)26-39-24(40-45(26)22-13-37-11-10-21(22)28(48)42-12-4-5-20(42)16-50-3)15-44-29(49)43(14-23(46)31(33,34)35)25(41-44)18-6-8-19(32)9-7-18/h6-11,13,20,23,46H,4-5,12,14-17,36H2,1-3H3,(H,38,47)/t20?,23-/m0/s1
• InChIKey: BHFZVVXACBECBO-AKRCKQFNSA-N
• XLogP: 2.03
• TPSA: 188.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.14
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide (CID 155071589) is N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide is COCC1CCCN1C(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1C(=O)NCC(C)(C)N.

What is the InChIKey of N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is BHFZVVXACBECBO-AKRCKQFNSA-N. The full InChI is InChI=1S/C31H36ClF3N10O5/c1-30(2,36)17-38-27(47)26-39-24(40-45(26)22-13-37-11-10-21(22)28(48)42-12-4-5-20(42)16-50-3)15-44-29(49)43(14-23(46)31(33,34)35)25(41-44)18-6-8-19(32)9-7-18/h6-11,13,20,23,46H,4-5,12,14-17,36H2,1-3H3,(H,38,47)/t20?,23-/m0/s1.

What are the key properties of N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 721.14 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-methylpropyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155071589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).