4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C34H27ClF7N5O4 — CID 122492586

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1nc(C(F)(F)F)c2c1CCN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C34H27ClF7N5O4/c1-45-24-9-12-46(15-20(24)28(44-45)33(37,38)39)29(48)16-5-8-19-25(14-16)47(43-27(19)18-7-6-17(31(50)51)13-23(18)36)30(49)26-21(3-2-4-22(26)35)32(10-11-32)34(40,41)42/h2-4,6-7,13,16H,5,8-12,14-15H2,1H3,(H,50,51)
InChIKeyTUSVVVCOZVEPML-UHFFFAOYSA-N
MW738.06 g/mol
LogP6.77
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492586) has the molecular formula C34H27ClF7N5O4 and a molecular weight of 738.06 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492586
Molecular FormulaC34H27ClF7N5O4
Molecular Weight738.06 g/mol
Exact Mass737.16
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1nc(C(F)(F)F)c2c1CCN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C34H27ClF7N5O4/c1-45-24-9-12-46(15-20(24)28(44-45)33(37,38)39)29(48)16-5-8-19-25(14-16)47(43-27(19)18-7-6-17(31(50)51)13-23(18)36)30(49)26-21(3-2-4-22(26)35)32(10-11-32)34(40,41)42/h2-4,6-7,13,16H,5,8-12,14-15H2,1H3,(H,50,51)
InChIKeyTUSVVVCOZVEPML-UHFFFAOYSA-N
XLogP6.77
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.06
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21Y
CID 122492554
US10221142, Example 21FF
CID 122492556
US10221142, Example 21DD
CID 122492557
US10221142, Example 21W
CID 122492564
US10221142, Example 21U
CID 122492565
US10221142, Example 21V
CID 122492566

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492586) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-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-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is TUSVVVCOZVEPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF7N5O4/c1-45-24-9-12-46(15-20(24)28(44-45)33(37,38)39)29(48)16-5-8-19-25(14-16)47(43-27(19)18-7-6-17(31(50)51)13-23(18)36)30(49)26-21(3-2-4-22(26)35)32(10-11-32)34(40,41)42/h2-4,6-7,13,16H,5,8-12,14-15H2,1H3,(H,50,51).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 738.06 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).