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

C30H27ClF3N3O5 — CID 122492611

IUPAC4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)
InChIKeyXPDGSFBLRUKGJV-UHFFFAOYSA-N
MW602.01 g/mol
LogP4.99
Rot. Bonds7

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

4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492611) has the molecular formula C30H27ClF3N3O5 and a molecular weight of 602.01 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-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-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492611
Molecular FormulaC30H27ClF3N3O5
Molecular Weight602.01 g/mol
Exact Mass601.16
IUPAC Name4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCOC1CN(C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)F)CC4)c3C2)C1
InChIInChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)
InChIKeyXPDGSFBLRUKGJV-UHFFFAOYSA-N
XLogP4.99
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-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-methoxyazetidine-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-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492611) is 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-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-methoxyazetidine-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-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is COC1CN(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-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is XPDGSFBLRUKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41).
What are the key properties of 4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(difluoromethyl)cyclopropyl]benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 602.01 g/mol, XLogP of 4.99, 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-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).