3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

C29H32F3N3O3 — CID 146225242

IUPAC3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1)C1CC1
InChIInChI=1S/C29H32F3N3O3/c1-17(27(36)37)25(19-4-5-19)20-6-3-18-9-10-28(38-24(18)15-20)11-13-35(14-12-28)21-7-8-22-23(16-21)34(2)33-26(22)29(30,31)32/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3,(H,36,37)
InChIKeyGWKLOFPQNCPCHX-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.17
Rot. Bonds5

About 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (PubChem CID 146225242) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
PubChem CID146225242
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1)C1CC1
InChIInChI=1S/C29H32F3N3O3/c1-17(27(36)37)25(19-4-5-19)20-6-3-18-9-10-28(38-24(18)15-20)11-13-35(14-12-28)21-7-8-22-23(16-21)34(2)33-26(22)29(30,31)32/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3,(H,36,37)
InChIKeyGWKLOFPQNCPCHX-UHFFFAOYSA-N
XLogP6.17
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-3-[4-[(3-phenyl-1-propan-2-ylindazol-6-yl)methoxy]phenyl]pentanoic acid
CID 172439833
3-[4-[[1-(Cyclohexylmethyl)-3-phenylindazol-6-yl]methoxy]phenyl]butanoic acid
CID 172439903
3-[4-[(3-Phenyl-1-propylindazol-6-yl)methoxy]phenyl]butanoic acid
CID 172448037
3-[4-[[1-(2-Methylpropyl)-3-phenylindazol-6-yl]methoxy]phenyl]butanoic acid
CID 172452886
3-[4-[[1-(Cyclopropylmethyl)-3-phenylindazol-6-yl]methoxy]phenyl]butanoic acid
CID 172453528
3-Cyclopropyl-3-[4-[(3-phenyl-1-propan-2-ylindazol-6-yl)methoxy]phenyl]propanoic acid
CID 172462869
3-[4-[[1-Cyclopentyl-3-[4-(trifluoromethyl)phenyl]indazol-6-yl]methoxy]phenyl]butanoic acid
CID 172465354
3-[4-[(1-Ethyl-3-phenylindazol-6-yl)methoxy]phenyl]butanoic acid
CID 172466947
2-[4-[[3-[2-Benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid
CID 11526414
3-[3-(1-Ethylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558904
3-[3-(1-Ethylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 22558931
3-[3-(1-Methylindazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22559209

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (CID 146225242) is 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The InChIKey is GWKLOFPQNCPCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-17(27(36)37)25(19-4-5-19)20-6-3-18-9-10-28(38-24(18)15-20)11-13-35(14-12-28)21-7-8-22-23(16-21)34(2)33-26(22)29(30,31)32/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid has a molecular weight of 527.59 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is sourced from PubChem (CID 146225242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).