(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C25H25ClF2N6O2 — CID 163303948

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(C#N)c2F)n[nH]1
InChIInChI=1S/C25H25ClF2N6O2/c1-14-8-20(33-32-14)31-23-22(28)17(12-29)9-18(30-23)11-25(24(35)36)6-7-34(15(2)10-25)13-16-4-3-5-19(26)21(16)27/h3-5,8-9,15H,6-7,10-11,13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t15-,25-/m1/s1
InChIKeyNXTQOFQOBODYSP-SGANQWHYSA-N
MW514.96 g/mol
LogP4.96
Rot. Bonds7

About (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 163303948) has the molecular formula C25H25ClF2N6O2 and a molecular weight of 514.96 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID163303948
Molecular FormulaC25H25ClF2N6O2
Molecular Weight514.96 g/mol
Exact Mass514.17
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(C#N)c2F)n[nH]1
InChIInChI=1S/C25H25ClF2N6O2/c1-14-8-20(33-32-14)31-23-22(28)17(12-29)9-18(30-23)11-25(24(35)36)6-7-34(15(2)10-25)13-16-4-3-5-19(26)21(16)27/h3-5,8-9,15H,6-7,10-11,13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t15-,25-/m1/s1
InChIKeyNXTQOFQOBODYSP-SGANQWHYSA-N
XLogP4.96
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 163303948) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(C#N)c2F)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is NXTQOFQOBODYSP-SGANQWHYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O2/c1-14-8-20(33-32-14)31-23-22(28)17(12-29)9-18(30-23)11-25(24(35)36)6-7-34(15(2)10-25)13-16-4-3-5-19(26)21(16)27/h3-5,8-9,15H,6-7,10-11,13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t15-,25-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 514.96 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163303948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).