4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C31H29ClF3N3O5 — CID 122492599

IUPAC4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)
InChIKeyXBRGSLBHPZQZKB-UHFFFAOYSA-N
MW616.04 g/mol
LogP5.38
Rot. Bonds7

About 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492599) has the molecular formula C31H29ClF3N3O5 and a molecular weight of 616.04 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492599
Molecular FormulaC31H29ClF3N3O5
Molecular Weight616.04 g/mol
Exact Mass615.17
IUPAC Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)
InChIKeyXBRGSLBHPZQZKB-UHFFFAOYSA-N
XLogP5.38
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.04
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492599) is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is COC1(C)CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is XBRGSLBHPZQZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42).
What are the key properties of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 616.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxy-3-methylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).