[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate

C35H42N6O4 — CID 135330440

IUPAC[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C#N)n3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C35H42N6O4/c1-37-35(43)45-30-14-10-25(11-15-30)34(42)40(29-5-3-4-26(18-29)27-20-38-41(22-27)28-12-13-28)21-23-6-8-24(9-7-23)31-16-17-33(44-2)32(19-36)39-31/h3-5,16-18,20,22-25,28,30H,6-15,21H2,1-2H3,(H,37,43)
InChIKeyUISXYBDNEJKRKV-UHFFFAOYSA-N
MW610.76 g/mol
LogP6.38
Rot. Bonds9

About [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate

[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate (PubChem CID 135330440) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate
PubChem CID135330440
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Name[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C#N)n3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C35H42N6O4/c1-37-35(43)45-30-14-10-25(11-15-30)34(42)40(29-5-3-4-26(18-29)27-20-38-41(22-27)28-12-13-28)21-23-6-8-24(9-7-23)31-16-17-33(44-2)32(19-36)39-31/h3-5,16-18,20,22-25,28,30H,6-15,21H2,1-2H3,(H,37,43)
InChIKeyUISXYBDNEJKRKV-UHFFFAOYSA-N
XLogP6.38
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The IUPAC name of [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate (CID 135330440) is [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate.
What is the SMILES notation for [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The canonical SMILES for [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate is CNC(=O)OC1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C#N)n3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.
What is the InChIKey of [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate?
The InChIKey is UISXYBDNEJKRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-37-35(43)45-30-14-10-25(11-15-30)34(42)40(29-5-3-4-26(18-29)27-20-38-41(22-27)28-12-13-28)21-23-6-8-24(9-7-23)31-16-17-33(44-2)32(19-36)39-31/h3-5,16-18,20,22-25,28,30H,6-15,21H2,1-2H3,(H,37,43).
What are the key properties of [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate?
[4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate has a molecular weight of 610.76 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(6-cyano-5-methoxy-2-pyridinyl)cyclohexyl]methyl-[3-(1-cyclopropylpyrazol-4-yl)phenyl]carbamoyl]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 135330440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).