N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

C33H38N8O4S — CID 58861388

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 58861388) has the molecular formula C33H38N8O4S and a molecular weight of 642.79 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• PubChem CID: 58861388
• Molecular Formula: C33H38N8O4S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.27
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(C5CC5)c4-c4ccccn4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C33H38N8O4S/c1-20-10-11-21(32(42)36-26-16-22(33(2,3)4)17-27(31(26)45-5)38-46(6,43)44)15-29(20)40-19-28(37-39-40)24-18-35-41(23-12-13-23)30(24)25-9-7-8-14-34-25/h7-11,14-19,23,37-39H,12-13H2,1-6H3,(H,36,42)
• InChIKey: RAXPZGMZKFVZBI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 142.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 58861388) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(c4cnn(C5CC5)c4-c4ccccn4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The InChIKey is RAXPZGMZKFVZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O4S/c1-20-10-11-21(32(42)36-26-16-22(33(2,3)4)17-27(31(26)45-5)38-46(6,43)44)15-29(20)40-19-28(37-39-40)24-18-35-41(23-12-13-23)30(24)25-9-7-8-14-34-25/h7-11,14-19,23,37-39H,12-13H2,1-6H3,(H,36,42).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 642.79 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(1-cyclopropyl-5-pyridin-2-ylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 58861388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).