(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

C23H21ClFN3O4 — CID 129167208

IUPAC(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14?,18-/m1/s1
InChIKeyIBIKHMZPHNKTHM-XPKAQORNSA-N
MW457.89 g/mol
LogP3.67
Rot. Bonds4

About (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 129167208) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID129167208
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14?,18-/m1/s1
InChIKeyIBIKHMZPHNKTHM-XPKAQORNSA-N
XLogP3.67
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate
CID 140682160
methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate
CID 118284024
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid
CID 73293787
(2-chloro-6-cyclopropylphenyl)-[3-(cyclohexen-1-yl)-4-fluoroindazol-1-yl]methanone
CID 144574981
dilithium;(3-bromo-4-fluoroindazol-1-yl)-(2-chloro-6-methylphenyl)methanone;(3R,4R)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid;(3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid;methyl (3R,4R)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate;methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate;methyl 3-methylpiperidine-4-carboxylate;dihydroxide
CID 160887275
2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid
CID 73293972
(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129080656
(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
CID 138475339
(3-bromo-4-fluoroindazol-1-yl)-(2-chloro-6-methylphenyl)methanone
CID 118215956
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
CID 90041885
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (CID 129167208) is (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O.
What is the InChIKey of (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is IBIKHMZPHNKTHM-XPKAQORNSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14?,18-/m1/s1.
What are the key properties of (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?
(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 457.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129167208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).