(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

C24H23ClFN3O4 — CID 90040283

IUPAC(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@@H]1O
InChIInChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
InChIKeyDXBRGPBHJUIWHM-MHECFPHRSA-N
MW471.92 g/mol
LogP4.06
Rot. Bonds4

About (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid (PubChem CID 90040283) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
PubChem CID90040283
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@@H]1O
InChIInChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24+/m0/s1
InChIKeyDXBRGPBHJUIWHM-MHECFPHRSA-N
XLogP4.06
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ROR|At inhibitor 1
CID 72943563
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73293971
(3R,4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058650
(3S,4R)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-hydroxypiperidine-4-carboxylic acid
CID 90058651
(3R,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 90058801
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)pyrrolidine-3-carboxylic acid
CID 73293787
(3S, 4S)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-methylpiperidine-4-carboxylic acid
CID 73293789
1-(1-(2-chloro-6-(trifluoromethyl)ben-zoyl)-4-fluoro-1H-indazol-3-yl)-4-methylpiperidine-4-carboxylic acid
CID 73293968
2-(1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)piperidin-4-yl)acetic acid
CID 73293972
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(dimethylcarbamoyl)-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73294343
1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-6-(hydroxymethyl)-1H-indazol-3-yl)piperidine-4-carboxylic acid
CID 73294344
(3S,4R)-1-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-3-methylpiperidine-4-carboxylic acid
CID 90040553

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid (CID 90040283) is (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is C[C@@]1(C(=O)O)CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DXBRGPBHJUIWHM-MHECFPHRSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24+/m0/s1.
What are the key properties of (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
(3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid has a molecular weight of 471.92 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 90040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).