2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid

C31H36F2N4O4 — CID 137069157

About 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid

2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid (PubChem CID 137069157) has the molecular formula C31H36F2N4O4 and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid
• PubChem CID: 137069157
• Molecular Formula: C31H36F2N4O4
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.27
• IUPAC Name: 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid
• SMILES: CC(C)C1C(C)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(O)cc(C(C)(C)C(=O)O)cc3F)n2)CC1N
• InChI: InChI=1S/C31H36F2N4O4/c1-15(2)26-16(3)10-17(11-22(26)34)19-8-9-35-14-24(19)37-29(39)23-7-6-20(32)28(36-23)27-21(33)12-18(13-25(27)38)31(4,5)30(40)41/h6-9,12-17,22,26,38H,10-11,34H2,1-5H3,(H,37,39)(H,40,41)
• InChIKey: PAOSNPGFJDMTRS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 138.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid (CID 137069157) is 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid is CC(C)C1C(C)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(O)cc(C(C)(C)C(=O)O)cc3F)n2)CC1N.

What is the InChIKey of 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid?

The InChIKey is PAOSNPGFJDMTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O4/c1-15(2)26-16(3)10-17(11-22(26)34)19-8-9-35-14-24(19)37-29(39)23-7-6-20(32)28(36-23)27-21(33)12-18(13-25(27)38)31(4,5)30(40)41/h6-9,12-17,22,26,38H,10-11,34H2,1-5H3,(H,37,39)(H,40,41).

What are the key properties of 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid?

2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid has a molecular weight of 566.65 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[4-(3-amino-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3-fluoro-5-hydroxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137069157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).