4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C28H29ClFN3O4 — CID 129096275

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)N2CC(F)C2)C3)CC1
InChIInChI=1S/C28H29ClFN3O4/c29-22-3-1-2-20(15-4-5-15)24(22)27(35)33-23-12-18(26(34)32-13-19(30)14-32)10-11-21(23)25(31-33)16-6-8-17(9-7-16)28(36)37/h1-3,6,15,17-19H,4-5,7-14H2,(H,36,37)
InChIKeyLQCVBEZYMWCVQF-UHFFFAOYSA-N
MW526.01 g/mol
LogP4.66
Rot. Bonds5

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 129096275) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID129096275
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)N2CC(F)C2)C3)CC1
InChIInChI=1S/C28H29ClFN3O4/c29-22-3-1-2-20(15-4-5-15)24(22)27(35)33-23-12-18(26(34)32-13-19(30)14-32)10-11-21(23)25(31-33)16-6-8-17(9-7-16)28(36)37/h1-3,6,15,17-19H,4-5,7-14H2,(H,36,37)
InChIKeyLQCVBEZYMWCVQF-UHFFFAOYSA-N
XLogP4.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21NN
CID 122492570
US10221142, Example 21E
CID 122492580
US10221142, Example 21N
CID 122492599
US10221142, Example 21J
CID 122492611
US10221142, Example 21G
CID 122492617
US10221142, Example 21P
CID 122492630
US10221142, Example 21WW
CID 122492636
US10221142, Example 21YY
CID 122492637
US10221142, Example 21TT
CID 122492890
US10287272, Example 5W
CID 129094863

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 129096275) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)N2CC(F)C2)C3)CC1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LQCVBEZYMWCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c29-22-3-1-2-20(15-4-5-15)24(22)27(35)33-23-12-18(26(34)32-13-19(30)14-32)10-11-21(23)25(31-33)16-6-8-17(9-7-16)28(36)37/h1-3,6,15,17-19H,4-5,7-14H2,(H,36,37).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 526.01 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-fluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 129096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).