1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C29H27ClFN3O3 — CID 71047768

About 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 71047768) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• PubChem CID: 71047768
• Molecular Formula: C29H27ClFN3O3
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• SMILES: COc1cccc(C2CCCc3c(C(=O)N[C@@H](CO)c4ccccc4)nn(-c4ccc(F)cc4Cl)c32)c1
• InChI: InChI=1S/C29H27ClFN3O3/c1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)32-25(17-35)18-7-3-2-4-8-18)33-34(28(22)23)26-14-13-20(31)16-24(26)30/h2-5,7-10,13-16,22,25,35H,6,11-12,17H2,1H3,(H,32,36)/t22?,25-/m0/s1
• InChIKey: MBFABMQDLGGVIU-TUXUZCGSSA-N
• XLogP: 5.61
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?

The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 71047768) is 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?

The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is COc1cccc(C2CCCc3c(C(=O)N[C@@H](CO)c4ccccc4)nn(-c4ccc(F)cc4Cl)c32)c1.

What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?

The InChIKey is MBFABMQDLGGVIU-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)32-25(17-35)18-7-3-2-4-8-18)33-34(28(22)23)26-14-13-20(31)16-24(26)30/h2-5,7-10,13-16,22,25,35H,6,11-12,17H2,1H3,(H,32,36)/t22?,25-/m0/s1.

What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?

1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 520.00 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 71047768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).