4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C31H26ClF4N5O4 — CID 122492565

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1ccn[nH]1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H26ClF4N5O4/c1-40(15-18-9-12-37-38-18)27(42)16-5-8-20-24(14-16)41(39-26(20)19-7-6-17(29(44)45)13-23(19)33)28(43)25-21(3-2-4-22(25)32)30(10-11-30)31(34,35)36/h2-4,6-7,9,12-13,16H,5,8,10-11,14-15H2,1H3,(H,37,38)(H,44,45)
InChIKeyJKZJJWNRSFJQQK-UHFFFAOYSA-N
MW644.03 g/mol
LogP5.81
Rot. Bonds7

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492565) has the molecular formula C31H26ClF4N5O4 and a molecular weight of 644.03 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492565
Molecular FormulaC31H26ClF4N5O4
Molecular Weight644.03 g/mol
Exact Mass643.16
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1ccn[nH]1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H26ClF4N5O4/c1-40(15-18-9-12-37-38-18)27(42)16-5-8-20-24(14-16)41(39-26(20)19-7-6-17(29(44)45)13-23(19)33)28(43)25-21(3-2-4-22(25)32)30(10-11-30)31(34,35)36/h2-4,6-7,9,12-13,16H,5,8,10-11,14-15H2,1H3,(H,37,38)(H,44,45)
InChIKeyJKZJJWNRSFJQQK-UHFFFAOYSA-N
XLogP5.81
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-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-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492565) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(Cc1ccn[nH]1)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is JKZJJWNRSFJQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF4N5O4/c1-40(15-18-9-12-37-38-18)27(42)16-5-8-20-24(14-16)41(39-26(20)19-7-6-17(29(44)45)13-23(19)33)28(43)25-21(3-2-4-22(25)32)30(10-11-30)31(34,35)36/h2-4,6-7,9,12-13,16H,5,8,10-11,14-15H2,1H3,(H,37,38)(H,44,45).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 644.03 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(1H-pyrazol-5-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).