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

C33H39N5O3 — CID 162706810

IUPACN-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)c(C#N)c1
InChIInChI=1S/C33H39N5O3/c1-41-30-12-13-31(26(16-30)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-10-29(39)11-7-24)32-17-25(14-15-35-32)27-19-36-38(21-27)28-8-9-28/h12-17,19,21-24,28-29,39H,2-11,20H2,1H3
InChIKeyBSWQHCJXLGLZHT-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.02
Rot. Bonds8

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

N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 162706810) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID162706810
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC NameN-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)c(C#N)c1
InChIInChI=1S/C33H39N5O3/c1-41-30-12-13-31(26(16-30)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-10-29(39)11-7-24)32-17-25(14-15-35-32)27-19-36-38(21-27)28-8-9-28/h12-17,19,21-24,28-29,39H,2-11,20H2,1H3
InChIKeyBSWQHCJXLGLZHT-UHFFFAOYSA-N
XLogP6.02
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-cyclopropylpyrazol-4-yl)-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]pyridin-2-amine;N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 163742817
ethyl 2-[4-[[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]acetate
CID 135330472
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
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
[4-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-hydroxyethyl)carbamate
CID 142431248
[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] 4-hydroxycyclohexane-1-carboxylate
CID 135330510
[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate
CID 135330440
methyl 4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-[6-(dimethylamino)-3-pyridinyl]cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
CID 135330164
N-[[4-[(3Z,5Z)-6-chloro-5-methoxyhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]-N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 146550060
methyl N-[[4-[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 142430892
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate
CID 163661011
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
CID 166959761

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (CID 162706810) is N-[[4-(2-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-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(2-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)c(C#N)c1.
What is the InChIKey of N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is BSWQHCJXLGLZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-41-30-12-13-31(26(16-30)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-10-29(39)11-7-24)32-17-25(14-15-35-32)27-19-36-38(21-27)28-8-9-28/h12-17,19,21-24,28-29,39H,2-11,20H2,1H3.
What are the key properties of N-[[4-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
N-[[4-(2-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-(2-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 162706810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).