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

C24H24ClF2N5O3 — CID 155777082

IUPAC1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)n[nH]1
InChIInChI=1S/C24H24ClF2N5O3/c1-13-10-20(31-30-13)29-19-7-6-17(26)18(28-19)12-24(23(34)35)8-9-32(14(2)11-24)22(33)15-4-3-5-16(25)21(15)27/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,34,35)(H2,28,29,30,31)
InChIKeyDKYQBEIDYLTYRH-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.73
Rot. Bonds6

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

1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 155777082) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID155777082
Molecular FormulaC24H24ClF2N5O3
Molecular Weight503.94 g/mol
Exact Mass503.15
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)n[nH]1
InChIInChI=1S/C24H24ClF2N5O3/c1-13-10-20(31-30-13)29-19-7-6-17(26)18(28-19)12-24(23(34)35)8-9-32(14(2)11-24)22(33)15-4-3-5-16(25)21(15)27/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,34,35)(H2,28,29,30,31)
InChIKeyDKYQBEIDYLTYRH-UHFFFAOYSA-N
XLogP4.73
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 155777082) is 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)C(C)C3)n2)n[nH]1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is DKYQBEIDYLTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-13-10-20(31-30-13)29-19-7-6-17(26)18(28-19)12-24(23(34)35)8-9-32(14(2)11-24)22(33)15-4-3-5-16(25)21(15)27/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,34,35)(H2,28,29,30,31).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 503.94 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 155777082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).