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

C34H32ClF4N5O4 — CID 122492564

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCC(C)n1cc(CN(C)C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)cn1
InChIInChI=1S/C34H32ClF4N5O4/c1-18(2)43-17-19(15-40-43)16-42(3)30(45)20-7-10-23-27(14-20)44(41-29(23)22-9-8-21(32(47)48)13-26(22)36)31(46)28-24(5-4-6-25(28)35)33(11-12-33)34(37,38)39/h4-6,8-9,13,15,17-18,20H,7,10-12,14,16H2,1-3H3,(H,47,48)
InChIKeyAIZCCSWXHFOXTC-UHFFFAOYSA-N
MW686.11 g/mol
LogP6.86
Rot. Bonds8

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

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122492564) has the molecular formula C34H32ClF4N5O4 and a molecular weight of 686.11 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]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-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122492564
Molecular FormulaC34H32ClF4N5O4
Molecular Weight686.11 g/mol
Exact Mass685.21
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCC(C)n1cc(CN(C)C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)cn1
InChIInChI=1S/C34H32ClF4N5O4/c1-18(2)43-17-19(15-40-43)16-42(3)30(45)20-7-10-23-27(14-20)44(41-29(23)22-9-8-21(32(47)48)13-26(22)36)31(46)28-24(5-4-6-25(28)35)33(11-12-33)34(37,38)39/h4-6,8-9,13,15,17-18,20H,7,10-12,14,16H2,1-3H3,(H,47,48)
InChIKeyAIZCCSWXHFOXTC-UHFFFAOYSA-N
XLogP6.86
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.11
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]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-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122492564) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]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-[(1-propan-2-ylpyrazol-4-yl)methyl]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-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CC(C)n1cc(CN(C)C(=O)C2CCc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C4(C(F)(F)F)CC4)c3C2)cn1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is AIZCCSWXHFOXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF4N5O4/c1-18(2)43-17-19(15-40-43)16-42(3)30(45)20-7-10-23-27(14-20)44(41-29(23)22-9-8-21(32(47)48)13-26(22)36)31(46)28-24(5-4-6-25(28)35)33(11-12-33)34(37,38)39/h4-6,8-9,13,15,17-18,20H,7,10-12,14,16H2,1-3H3,(H,47,48).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 686.11 g/mol, XLogP of 6.86, 8 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-[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).