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

C25H28ClF2N5O2 — CID 164812284

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F
InChIInChI=1S/C25H28ClF2N5O2/c1-3-16-12-20(30-21-11-15(2)31-32-21)29-19(23(16)28)13-25(24(34)35)7-9-33(10-8-25)14-17-5-4-6-18(26)22(17)27/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,34,35)(H2,29,30,31,32)
InChIKeyQOYWSCMDSDPETI-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.26
Rot. Bonds8

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

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812284) has the molecular formula C25H28ClF2N5O2 and a molecular weight of 503.98 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-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-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID164812284
Molecular FormulaC25H28ClF2N5O2
Molecular Weight503.98 g/mol
Exact Mass503.19
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F
InChIInChI=1S/C25H28ClF2N5O2/c1-3-16-12-20(30-21-11-15(2)31-32-21)29-19(23(16)28)13-25(24(34)35)7-9-33(10-8-25)14-17-5-4-6-18(26)22(17)27/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,34,35)(H2,29,30,31,32)
InChIKeyQOYWSCMDSDPETI-UHFFFAOYSA-N
XLogP5.26
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-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-[[4-ethyl-3-fluoro-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-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812284) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-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-[[4-ethyl-3-fluoro-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-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CCc1cc(Nc2cc(C)[nH]n2)nc(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QOYWSCMDSDPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O2/c1-3-16-12-20(30-21-11-15(2)31-32-21)29-19(23(16)28)13-25(24(34)35)7-9-33(10-8-25)14-17-5-4-6-18(26)22(17)27/h4-6,11-12H,3,7-10,13-14H2,1-2H3,(H,34,35)(H2,29,30,31,32).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 503.98 g/mol, XLogP of 5.26, 8 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-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).