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

C24H26ClF2N5O2 — CID 164812298

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C24H26ClF2N5O2/c1-14-10-19(29-20-11-15(2)30-31-20)28-18(21(14)26)12-24(23(33)34)6-8-32(9-7-24)13-16-4-3-5-17(25)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)
InChIKeyODLVSMKOGBYEPO-UHFFFAOYSA-N
MW489.95 g/mol
LogP5.01
Rot. Bonds7

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812298) has the molecular formula C24H26ClF2N5O2 and a molecular weight of 489.95 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID164812298
Molecular FormulaC24H26ClF2N5O2
Molecular Weight489.95 g/mol
Exact Mass489.17
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C24H26ClF2N5O2/c1-14-10-19(29-20-11-15(2)30-31-20)28-18(21(14)26)12-24(23(33)34)6-8-32(9-7-24)13-16-4-3-5-17(25)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)
InChIKeyODLVSMKOGBYEPO-UHFFFAOYSA-N
XLogP5.01
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.95
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812298) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cc(C)c(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)CC3)n2)n[nH]1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ODLVSMKOGBYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O2/c1-14-10-19(29-20-11-15(2)30-31-20)28-18(21(14)26)12-24(23(33)34)6-8-32(9-7-24)13-16-4-3-5-17(25)22(16)27/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,33,34)(H2,28,29,30,31).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 489.95 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).