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

C23H26ClFN6O2 — CID 164812363

IUPAC(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cncc(C[C@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@@H](C)C3)n2)n[nH]1
InChIInChI=1S/C23H26ClFN6O2/c1-14-8-19(30-29-14)28-20-12-26-11-17(27-20)10-23(22(32)33)6-7-31(15(2)9-23)13-16-4-3-5-18(24)21(16)25/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,32,33)(H2,27,28,29,30)/t15-,23-/m0/s1
InChIKeyOLDWHOFNZYPPSR-WNSKOXEYSA-N
MW472.95 g/mol
LogP4.34
Rot. Bonds7

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

(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 164812363) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID164812363
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cncc(C[C@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@@H](C)C3)n2)n[nH]1
InChIInChI=1S/C23H26ClFN6O2/c1-14-8-19(30-29-14)28-20-12-26-11-17(27-20)10-23(22(32)33)6-7-31(15(2)9-23)13-16-4-3-5-18(24)21(16)25/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,32,33)(H2,27,28,29,30)/t15-,23-/m0/s1
InChIKeyOLDWHOFNZYPPSR-WNSKOXEYSA-N
XLogP4.34
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid (CID 164812363) is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cncc(C[C@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is OLDWHOFNZYPPSR-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-14-8-19(30-29-14)28-20-12-26-11-17(27-20)10-23(22(32)33)6-7-31(15(2)9-23)13-16-4-3-5-18(24)21(16)25/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3,(H,32,33)(H2,27,28,29,30)/t15-,23-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid?
(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 472.95 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).