N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide

C35H44N4O3 — CID 135329956

About N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide

N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329956) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 135329956
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C6CC6)c5)ccn4)(CC2)CC3)cc1C
• InChI: InChI=1S/C35H44N4O3/c1-24-19-28(5-10-31(24)42-2)35-15-12-34(13-16-35,14-17-35)23-38(33(41)25-3-8-30(40)9-4-25)32-20-26(11-18-36-32)27-21-37-39(22-27)29-6-7-29/h5,10-11,18-22,25,29-30,40H,3-4,6-9,12-17,23H2,1-2H3
• InChIKey: LWNNPTHVEWUFIO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide (CID 135329956) is N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCC(O)CC4)c4cc(-c5cnn(C6CC6)c5)ccn4)(CC2)CC3)cc1C.

What is the InChIKey of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is LWNNPTHVEWUFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-24-19-28(5-10-31(24)42-2)35-15-12-34(13-16-35,14-17-35)23-38(33(41)25-3-8-30(40)9-4-25)32-20-26(11-18-36-32)27-21-37-39(22-27)29-6-7-29/h5,10-11,18-22,25,29-30,40H,3-4,6-9,12-17,23H2,1-2H3.

What are the key properties of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide?

N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).