(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

C24H25ClFN3O4 — CID 138475339

IUPAC(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(c2nn(C(=O)C3=C(Cl)CCC=C3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C24H25ClFN3O4/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/h3-4,6-7,13,18,30H,2,5,8-12H2,1H3,(H,32,33)/t18-,24-/m1/s1
InChIKeyLNNPJQVZCVQSSO-HOYKHHGWSA-N
MW473.93 g/mol
LogP4.10
Rot. Bonds4

About (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid

(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid (PubChem CID 138475339) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
PubChem CID138475339
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(c2nn(C(=O)C3=C(Cl)CCC=C3C3CC3)c3cccc(F)c23)C[C@H]1O
InChIInChI=1S/C24H25ClFN3O4/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/h3-4,6-7,13,18,30H,2,5,8-12H2,1H3,(H,32,33)/t18-,24-/m1/s1
InChIKeyLNNPJQVZCVQSSO-HOYKHHGWSA-N
XLogP4.10
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129167208
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid
CID 73293787
methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate
CID 118284024
ethyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoroindazol-3-yl]piperidine-4-carboxylate
CID 140682160
2-[1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]piperidin-4-yl]acetic acid
CID 73293972
4-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 118215968
(2-chloro-6-cyclopropylphenyl)-[3-(cyclohexen-1-yl)-4-fluoroindazol-1-yl]methanone
CID 144574981
(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
CID 90041885
(4R)-1-[2-[(2-chloro-6-cyclopropylbenzoyl)amino]-6-fluorobenzenecarboximidoyl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid
CID 144574986
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
CID 70415811
CID 70415811
(3-bromo-4-fluoroindazol-1-yl)-(2-chloro-6-methylphenyl)methanone
CID 118215956

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of (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) is (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is C[C@@]1(C(=O)O)CCN(c2nn(C(=O)C3=C(Cl)CCC=C3C3CC3)c3cccc(F)c23)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
The InChIKey is LNNPJQVZCVQSSO-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/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/h3-4,6-7,13,18,30H,2,5,8-12H2,1H3,(H,32,33)/t18-,24-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid?
(3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid has a molecular weight of 473.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(2-chloro-6-cyclopropylcyclohexa-1,5-diene-1-carbonyl)-4-fluoroindazol-3-yl]-3-hydroxy-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 138475339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).