4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C30H29ClF4N4O4 — CID 155337497

About 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 155337497) has the molecular formula C30H29ClF4N4O4 and a molecular weight of 621.03 g/mol. Its IUPAC name is 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• PubChem CID: 155337497
• Molecular Formula: C30H29ClF4N4O4
• Molecular Weight: 621.03 g/mol
• Exact Mass: 620.18
• IUPAC Name: 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
• SMILES: CN(C)CCNC(=O)[C@H]1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C30H29ClF4N4O4/c1-38(2)13-12-36-26(40)16-6-9-19-23(15-16)39(37-25(19)18-8-7-17(28(42)43)14-22(18)32)27(41)24-20(4-3-5-21(24)31)29(10-11-29)30(33,34)35/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,36,40)(H,42,43)/t16-/m0/s1
• InChIKey: WFZPPQUAWASNTM-INIZCTEOSA-N
• XLogP: 5.11
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.03
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 155337497) is 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(C)CCNC(=O)[C@H]1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.

What is the InChIKey of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

The InChIKey is WFZPPQUAWASNTM-INIZCTEOSA-N. The full InChI is InChI=1S/C30H29ClF4N4O4/c1-38(2)13-12-36-26(40)16-6-9-19-23(15-16)39(37-25(19)18-8-7-17(28(42)43)14-22(18)32)27(41)24-20(4-3-5-21(24)31)29(10-11-29)30(33,34)35/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,36,40)(H,42,43)/t16-/m0/s1.

What are the key properties of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?

4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 621.03 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155337497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).