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

C25H28ClF2N5O2 — CID 163196310

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H28ClF2N5O2/c1-14-9-20(30-21-10-15(2)31-32-21)29-19(22(14)27)12-25(24(34)35)7-8-33(16(3)11-25)13-17-5-4-6-18(26)23(17)28/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,25-/m1/s1
InChIKeyFFBJZTQMALZDTE-PUAOIOHZSA-N
MW503.98 g/mol
LogP5.39
Rot. Bonds7

About (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 163196310) has the molecular formula C25H28ClF2N5O2 and a molecular weight of 503.98 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID163196310
Molecular FormulaC25H28ClF2N5O2
Molecular Weight503.98 g/mol
Exact Mass503.19
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C25H28ClF2N5O2/c1-14-9-20(30-21-10-15(2)31-32-21)29-19(22(14)27)12-25(24(34)35)7-8-33(16(3)11-25)13-17-5-4-6-18(26)23(17)28/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,25-/m1/s1
InChIKeyFFBJZTQMALZDTE-PUAOIOHZSA-N
XLogP5.39
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 163196310) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2cc(C)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-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is FFBJZTQMALZDTE-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H28ClF2N5O2/c1-14-9-20(30-21-10-15(2)31-32-21)29-19(22(14)27)12-25(24(34)35)7-8-33(16(3)11-25)13-17-5-4-6-18(26)23(17)28/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,25-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-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-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 503.98 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163196310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).