butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid

C33H33F3N6O4 — CID 172735715

About butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid

butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 172735715) has the molecular formula C33H33F3N6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 172735715
• Molecular Formula: C33H33F3N6O4
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.25
• IUPAC Name: butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid
• SMILES: CCCCN(C(=O)O)[C@H]1CCN(C(=O)c2ccc(-c3cc4nnn(CC(C)(C)O)c4c(F)c3F)c(-c3ccc(C#N)c(F)c3)c2)C1
• InChI: InChI=1S/C33H33F3N6O4/c1-4-5-11-41(32(44)45)22-10-12-40(17-22)31(43)20-8-9-23(24(13-20)19-6-7-21(16-37)26(34)14-19)25-15-27-30(29(36)28(25)35)42(39-38-27)18-33(2,3)46/h6-9,13-15,22,46H,4-5,10-12,17-18H2,1-3H3,(H,44,45)/t22-/m0/s1
• InChIKey: IKDWKYJVBCSTIU-QFIPXVFZSA-N
• XLogP: 5.82
• TPSA: 135.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid (CID 172735715) is butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid is CCCCN(C(=O)O)[C@H]1CCN(C(=O)c2ccc(-c3cc4nnn(CC(C)(C)O)c4c(F)c3F)c(-c3ccc(C#N)c(F)c3)c2)C1.

What is the InChIKey of butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is IKDWKYJVBCSTIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33F3N6O4/c1-4-5-11-41(32(44)45)22-10-12-40(17-22)31(43)20-8-9-23(24(13-20)19-6-7-21(16-37)26(34)14-19)25-15-27-30(29(36)28(25)35)42(39-38-27)18-33(2,3)46/h6-9,13-15,22,46H,4-5,10-12,17-18H2,1-3H3,(H,44,45)/t22-/m0/s1.

What are the key properties of butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid?

butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 634.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]benzoyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 172735715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).