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

C25H27ClF3N5O2 — CID 164812561

IUPAC(2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CC(Cc2nc(Nc3cc(C)[nH]n3)ccc2F)(C(=O)O)CCN1Cc1ccc(F)c(Cl)c1F
InChIInChI=1S/C25H27ClF3N5O2/c1-3-16-11-25(24(35)36,8-9-34(16)13-15-4-5-18(28)22(26)23(15)29)12-19-17(27)6-7-20(30-19)31-21-10-14(2)32-33-21/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t16-,25?/m1/s1
InChIKeyYEGKLTQNFHCCRV-ZRTDVJLTSA-N
MW521.97 g/mol
LogP5.62
Rot. Bonds8

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

(2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812561) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID164812561
Molecular FormulaC25H27ClF3N5O2
Molecular Weight521.97 g/mol
Exact Mass521.18
IUPAC Name(2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CC(Cc2nc(Nc3cc(C)[nH]n3)ccc2F)(C(=O)O)CCN1Cc1ccc(F)c(Cl)c1F
InChIInChI=1S/C25H27ClF3N5O2/c1-3-16-11-25(24(35)36,8-9-34(16)13-15-4-5-18(28)22(26)23(15)29)12-19-17(27)6-7-20(30-19)31-21-10-14(2)32-33-21/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t16-,25?/m1/s1
InChIKeyYEGKLTQNFHCCRV-ZRTDVJLTSA-N
XLogP5.62
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 164812561) is (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CC[C@@H]1CC(Cc2nc(Nc3cc(C)[nH]n3)ccc2F)(C(=O)O)CCN1Cc1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YEGKLTQNFHCCRV-ZRTDVJLTSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2/c1-3-16-11-25(24(35)36,8-9-34(16)13-15-4-5-18(28)22(26)23(15)29)12-19-17(27)6-7-20(30-19)31-21-10-14(2)32-33-21/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,35,36)(H2,30,31,32,33)/t16-,25?/m1/s1.
What are the key properties of (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
(2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 521.97 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-chloro-2,4-difluorophenyl)methyl]-2-ethyl-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).