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

C25H28ClF2N5O4S — CID 163303818

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H28ClF2N5O4S/c1-14-9-21(32-31-14)30-20-10-19(38(3,36)37)23(28)18(29-20)12-25(24(34)35)7-8-33(15(2)11-25)13-16-5-4-6-17(26)22(16)27/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t15-,25-/m1/s1
InChIKeyFHRIIKWRIVKZRG-SGANQWHYSA-N
MW568.05 g/mol
LogP4.49
Rot. Bonds8

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 163303818) has the molecular formula C25H28ClF2N5O4S and a molecular weight of 568.05 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID163303818
Molecular FormulaC25H28ClF2N5O4S
Molecular Weight568.05 g/mol
Exact Mass567.15
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H28ClF2N5O4S/c1-14-9-21(32-31-14)30-20-10-19(38(3,36)37)23(28)18(29-20)12-25(24(34)35)7-8-33(15(2)11-25)13-16-5-4-6-17(26)22(16)27/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t15-,25-/m1/s1
InChIKeyFHRIIKWRIVKZRG-SGANQWHYSA-N
XLogP4.49
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-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-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 163303818) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is FHRIIKWRIVKZRG-SGANQWHYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O4S/c1-14-9-21(32-31-14)30-20-10-19(38(3,36)37)23(28)18(29-20)12-25(24(34)35)7-8-33(15(2)11-25)13-16-5-4-6-17(26)22(16)27/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t15-,25-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163303818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).