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

C25H28Cl2FN5O2 — CID 164812605

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid (PubChem CID 164812605) has the molecular formula C25H28Cl2FN5O2 and a molecular weight of 520.44 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid
• PubChem CID: 164812605
• Molecular Formula: C25H28Cl2FN5O2
• Molecular Weight: 520.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid
• SMILES: CC[C@@H]1C[C@](Cc2nc(Nc3cc(C)[nH]n3)ccc2Cl)(C(=O)O)CCN1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C25H28Cl2FN5O2/c1-3-17-12-25(24(34)35,9-10-33(17)14-16-5-4-6-19(27)23(16)28)13-20-18(26)7-8-21(29-20)30-22-11-15(2)31-32-22/h4-8,11,17H,3,9-10,12-14H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t17-,25-/m1/s1
• InChIKey: UOANTRZPHDGISO-CRICUBBOSA-N
• XLogP: 5.99
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid (CID 164812605) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid is CC[C@@H]1C[C@](Cc2nc(Nc3cc(C)[nH]n3)ccc2Cl)(C(=O)O)CCN1Cc1cccc(Cl)c1F.

What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid?

The InChIKey is UOANTRZPHDGISO-CRICUBBOSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O2/c1-3-17-12-25(24(34)35,9-10-33(17)14-16-5-4-6-19(27)23(16)28)13-20-18(26)7-8-21(29-20)30-22-11-15(2)31-32-22/h4-8,11,17H,3,9-10,12-14H2,1-2H3,(H,34,35)(H2,29,30,31,32)/t17-,25-/m1/s1.

What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid?

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid has a molecular weight of 520.44 g/mol, XLogP of 5.99, 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-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).