2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid

C34H42N6O4 — CID 135330529

About 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid

2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid (PubChem CID 135330529) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid
• PubChem CID: 135330529
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C#N
• InChI: InChI=1S/C34H42N6O4/c1-22(2)40-21-28(19-37-40)27-14-15-36-32(17-27)39(34(43)26-10-4-23(5-11-26)16-33(41)42)20-24-6-8-25(9-7-24)29-12-13-31(44-3)30(18-35)38-29/h12-15,17,19,21-26H,4-11,16,20H2,1-3H3,(H,41,42)
• InChIKey: OCECBCGWJMRHLE-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 134.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid (CID 135330529) is 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(CC(=O)O)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)nc1C#N.

What is the InChIKey of 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid?

The InChIKey is OCECBCGWJMRHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-22(2)40-21-28(19-37-40)27-14-15-36-32(17-27)39(34(43)26-10-4-23(5-11-26)16-33(41)42)20-24-6-8-25(9-7-24)29-12-13-31(44-3)30(18-35)38-29/h12-15,17,19,21-26H,4-11,16,20H2,1-3H3,(H,41,42).

What are the key properties of 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid?

2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid has a molecular weight of 598.75 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetic acid is sourced from PubChem (CID 135330529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).