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

C24H24Cl2F3N5O2 — CID 164812269

IUPAC(2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)c(F)c(Cl)c2F)n[nH]1
InChIInChI=1S/C24H24Cl2F3N5O2/c1-12-8-17(33-32-12)31-22-21(29)18(26)20(28)16(30-22)10-24(23(35)36)6-7-34(13(2)9-24)11-14-4-3-5-15(25)19(14)27/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t13-,24-/m1/s1
InChIKeyVUWOJKAAHLKNCX-YEBMWUKDSA-N
MW542.39 g/mol
LogP5.88
Rot. Bonds7

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

(2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812269) has the molecular formula C24H24Cl2F3N5O2 and a molecular weight of 542.39 g/mol. Its IUPAC name is (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812269
Molecular FormulaC24H24Cl2F3N5O2
Molecular Weight542.39 g/mol
Exact Mass541.13
IUPAC Name(2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)c(F)c(Cl)c2F)n[nH]1
InChIInChI=1S/C24H24Cl2F3N5O2/c1-12-8-17(33-32-12)31-22-21(29)18(26)20(28)16(30-22)10-24(23(35)36)6-7-34(13(2)9-24)11-14-4-3-5-15(25)19(14)27/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t13-,24-/m1/s1
InChIKeyVUWOJKAAHLKNCX-YEBMWUKDSA-N
XLogP5.88
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812269) is (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)c(F)c(Cl)c2F)n[nH]1.
What is the InChIKey of (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is VUWOJKAAHLKNCX-YEBMWUKDSA-N. The full InChI is InChI=1S/C24H24Cl2F3N5O2/c1-12-8-17(33-32-12)31-22-21(29)18(26)20(28)16(30-22)10-24(23(35)36)6-7-34(13(2)9-24)11-14-4-3-5-15(25)19(14)27/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t13-,24-/m1/s1.
What are the key properties of (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 542.39 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[4-chloro-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).