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

C33H27ClF4N4O4 — CID 155337516

IUPAC4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C33H27ClF4N4O4/c1-41(17-18-9-13-39-14-10-18)29(43)19-5-8-22-26(16-19)42(40-28(22)21-7-6-20(31(45)46)15-25(21)35)30(44)27-23(3-2-4-24(27)34)32(11-12-32)33(36,37)38/h2-4,6-7,9-10,13-15,19H,5,8,11-12,16-17H2,1H3,(H,45,46)/t19-/m0/s1
InChIKeyZEFGZIHBHVBNGB-IBGZPJMESA-N
MW655.05 g/mol
LogP6.48
Rot. Bonds7

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

4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 155337516) has the molecular formula C33H27ClF4N4O4 and a molecular weight of 655.05 g/mol. Its IUPAC name is 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID155337516
Molecular FormulaC33H27ClF4N4O4
Molecular Weight655.05 g/mol
Exact Mass654.17
IUPAC Name4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C33H27ClF4N4O4/c1-41(17-18-9-13-39-14-10-18)29(43)19-5-8-22-26(16-19)42(40-28(22)21-7-6-20(31(45)46)15-25(21)35)30(44)27-23(3-2-4-24(27)34)32(11-12-32)33(36,37)38/h2-4,6-7,9-10,13-15,19H,5,8,11-12,16-17H2,1H3,(H,45,46)/t19-/m0/s1
InChIKeyZEFGZIHBHVBNGB-IBGZPJMESA-N
XLogP6.48
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.05
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 155337516) is 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(Cc1ccncc1)C(=O)[C@H]1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is ZEFGZIHBHVBNGB-IBGZPJMESA-N. The full InChI is InChI=1S/C33H27ClF4N4O4/c1-41(17-18-9-13-39-14-10-18)29(43)19-5-8-22-26(16-19)42(40-28(22)21-7-6-20(31(45)46)15-25(21)35)30(44)27-23(3-2-4-24(27)34)32(11-12-32)33(36,37)38/h2-4,6-7,9-10,13-15,19H,5,8,11-12,16-17H2,1H3,(H,45,46)/t19-/m0/s1.
What are the key properties of 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 655.05 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155337516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).