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

C27H32F3N5O3 — CID 164812576

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

(2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812576) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• PubChem CID: 164812576
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(C)(C)O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(F)c4F)[C@H](C)C3)n2)n[nH]1
• InChI: InChI=1S/C27H32F3N5O3/c1-15-10-22(34-33-15)32-21-11-18(26(3,4)38)24(30)20(31-21)13-27(25(36)37)8-9-35(16(2)12-27)14-17-6-5-7-19(28)23(17)29/h5-7,10-11,16,38H,8-9,12-14H2,1-4H3,(H,36,37)(H2,31,32,33,34)/t16-,27-/m1/s1
• InChIKey: QPAFHNLFOLIVGA-CHAGWJKLSA-N
• XLogP: 4.80
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812576) is (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-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-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(F)c4F)[C@H](C)C3)n2)n[nH]1.

What is the InChIKey of (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?

The InChIKey is QPAFHNLFOLIVGA-CHAGWJKLSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-15-10-22(34-33-15)32-21-11-18(26(3,4)38)24(30)20(31-21)13-27(25(36)37)8-9-35(16(2)12-27)14-17-6-5-7-19(28)23(17)29/h5-7,10-11,16,38H,8-9,12-14H2,1-4H3,(H,36,37)(H2,31,32,33,34)/t16-,27-/m1/s1.

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

(2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 531.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2,3-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).