N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide

C33H39N5O3 — CID 135329928

About N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide

N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329928) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
• PubChem CID: 135329928
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C#N
• InChI: InChI=1S/C33H39N5O3/c1-41-31-13-8-25(16-27(31)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-11-30(39)12-7-24)32-17-26(14-15-35-32)28-19-36-38(21-28)29-9-10-29/h8,13-17,19,21-24,29-30,39H,2-7,9-12,20H2,1H3
• InChIKey: CSLRHCRFJXYCMU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?

The IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329928) is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C#N.

What is the InChIKey of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?

The InChIKey is CSLRHCRFJXYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-41-31-13-8-25(16-27(31)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-11-30(39)12-7-24)32-17-26(14-15-35-32)28-19-36-38(21-28)29-9-10-29/h8,13-17,19,21-24,29-30,39H,2-7,9-12,20H2,1H3.

What are the key properties of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?

N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).