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

C33H28ClF4N5O4 — CID 122492975

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1cc2c(n1)CCN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)
InChIKeySDQVLMKFOSHEDE-UHFFFAOYSA-N
MW670.06 g/mol
LogP5.75
Rot. Bonds5

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492975) has the molecular formula C33H28ClF4N5O4 and a molecular weight of 670.06 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492975
Molecular FormulaC33H28ClF4N5O4
Molecular Weight670.06 g/mol
Exact Mass669.18
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCn1cc2c(n1)CCN(C(=O)C1CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C1)C2
InChIInChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)
InChIKeySDQVLMKFOSHEDE-UHFFFAOYSA-N
XLogP5.75
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492975) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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-(2-methyl-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-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is Cn1cc2c(n1)CCN(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-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is SDQVLMKFOSHEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(2-methyl-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-(2-methyl-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 670.06 g/mol, XLogP of 5.75, 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-(2-methyl-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 122492975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).