(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid

C30H31ClF3N3O5 — CID 129096205

IUPAC(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1C=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC[C@H]1C(=O)O
InChIInChI=1S/C30H31ClF3N3O5/c1-15-11-16(5-7-19(15)28(41)42)25-20-8-6-17(26(39)36-13-18(38)14-36)12-23(20)37(35-25)27(40)24-21(3-2-4-22(24)31)29(9-10-29)30(32,33)34/h2-4,11,15,17-19,38H,5-10,12-14H2,1H3,(H,41,42)/t15-,17?,19+/m0/s1
InChIKeyWBKXHIRGJZEWDZ-APROBQCTSA-N
MW606.04 g/mol
LogP4.64
Rot. Bonds5

About (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid

(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 129096205) has the molecular formula C30H31ClF3N3O5 and a molecular weight of 606.04 g/mol. Its IUPAC name is (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID129096205
Molecular FormulaC30H31ClF3N3O5
Molecular Weight606.04 g/mol
Exact Mass605.19
IUPAC Name(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1C=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC[C@H]1C(=O)O
InChIInChI=1S/C30H31ClF3N3O5/c1-15-11-16(5-7-19(15)28(41)42)25-20-8-6-17(26(39)36-13-18(38)14-36)12-23(20)37(35-25)27(40)24-21(3-2-4-22(24)31)29(9-10-29)30(32,33)34/h2-4,11,15,17-19,38H,5-10,12-14H2,1H3,(H,41,42)/t15-,17?,19+/m0/s1
InChIKeyWBKXHIRGJZEWDZ-APROBQCTSA-N
XLogP4.64
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.04
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid (CID 129096205) is (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid is C[C@H]1C=C(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCC(C(=O)N2CC(O)C2)C3)CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is WBKXHIRGJZEWDZ-APROBQCTSA-N. The full InChI is InChI=1S/C30H31ClF3N3O5/c1-15-11-16(5-7-19(15)28(41)42)25-20-8-6-17(26(39)36-13-18(38)14-36)12-23(20)37(35-25)27(40)24-21(3-2-4-22(24)31)29(9-10-29)30(32,33)34/h2-4,11,15,17-19,38H,5-10,12-14H2,1H3,(H,41,42)/t15-,17?,19+/m0/s1.
What are the key properties of (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
(1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 606.04 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).