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

C26H29ClF3N5O2 — CID 164812719

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCc1c(F)c(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)nc(Nc2cc(C)[nH]n2)c1F
InChIInChI=1S/C26H29ClF3N5O2/c1-4-17-22(29)19(31-24(23(17)30)32-20-10-14(2)33-34-20)12-26(25(36)37)8-9-35(15(3)11-26)13-16-6-5-7-18(27)21(16)28/h5-7,10,15H,4,8-9,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,26-/m1/s1
InChIKeyCFPLLADLHUMQBJ-PVPMGCCUSA-N
MW536.00 g/mol
LogP5.79
Rot. Bonds8

About (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812719) has the molecular formula C26H29ClF3N5O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812719
Molecular FormulaC26H29ClF3N5O2
Molecular Weight536.00 g/mol
Exact Mass535.20
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCc1c(F)c(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)nc(Nc2cc(C)[nH]n2)c1F
InChIInChI=1S/C26H29ClF3N5O2/c1-4-17-22(29)19(31-24(23(17)30)32-20-10-14(2)33-34-20)12-26(25(36)37)8-9-35(15(3)11-26)13-16-6-5-7-18(27)21(16)28/h5-7,10,15H,4,8-9,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,26-/m1/s1
InChIKeyCFPLLADLHUMQBJ-PVPMGCCUSA-N
XLogP5.79
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812719) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is CCc1c(F)c(C[C@@]2(C(=O)O)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)nc(Nc2cc(C)[nH]n2)c1F.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is CFPLLADLHUMQBJ-PVPMGCCUSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2/c1-4-17-22(29)19(31-24(23(17)30)32-20-10-14(2)33-34-20)12-26(25(36)37)8-9-35(15(3)11-26)13-16-6-5-7-18(27)21(16)28/h5-7,10,15H,4,8-9,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,26-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 536.00 g/mol, XLogP of 5.79, 8 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-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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