(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C25H27ClF2N4O2 — CID 121338036

About (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 121338036) has the molecular formula C25H27ClF2N4O2 and a molecular weight of 488.97 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• PubChem CID: 121338036
• Molecular Formula: C25H27ClF2N4O2
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.18
• IUPAC Name: (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• SMILES: CC1=CC(Nc2ccc(F)c(C[C@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@@H](C)C3)n2)=NC1
• InChI: InChI=1S/C25H27ClF2N4O2/c1-15-10-22(29-13-15)31-21-7-6-19(27)20(30-21)12-25(24(33)34)8-9-32(16(2)11-25)14-17-4-3-5-18(26)23(17)28/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,33,34)(H,29,30,31)/t16-,25-/m0/s1
• InChIKey: AWNRBRMXAPKYGM-LMKMVOKYSA-N
• XLogP: 5.08
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 121338036) is (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is CC1=CC(Nc2ccc(F)c(C[C@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@@H](C)C3)n2)=NC1.

What is the InChIKey of (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The InChIKey is AWNRBRMXAPKYGM-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O2/c1-15-10-22(29-13-15)31-21-7-6-19(27)20(30-21)12-25(24(33)34)8-9-32(16(2)11-25)14-17-4-3-5-18(26)23(17)28/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,33,34)(H,29,30,31)/t16-,25-/m0/s1.

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

(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 488.97 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 121338036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).