N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide

C34H32N8O3 — CID 135256116

IUPACN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESCOC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC(=O)COc4ccccc4)n3)nn2)n1)C1CCCC1
InChIInChI=1S/C34H32N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(36-28)20-42-21-31(40-41-42)30-18-29(25-12-7-9-23(17-25)19-35)37-34(38-30)39-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22H2,1H3,(H,37,38,39,43)
InChIKeyPVWYVRCQNHXMTI-UHFFFAOYSA-N
MW600.68 g/mol
LogP5.61
Rot. Bonds11

About N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide

N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide (PubChem CID 135256116) has the molecular formula C34H32N8O3 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
PubChem CID135256116
Molecular FormulaC34H32N8O3
Molecular Weight600.68 g/mol
Exact Mass600.26
IUPAC NameN-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESCOC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC(=O)COc4ccccc4)n3)nn2)n1)C1CCCC1
InChIInChI=1S/C34H32N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(36-28)20-42-21-31(40-41-42)30-18-29(25-12-7-9-23(17-25)19-35)37-34(38-30)39-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22H2,1H3,(H,37,38,39,43)
InChIKeyPVWYVRCQNHXMTI-UHFFFAOYSA-N
XLogP5.61
TPSA140.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide (CID 135256116) is N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide is COC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NC(=O)COc4ccccc4)n3)nn2)n1)C1CCCC1.
What is the InChIKey of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide?
The InChIKey is PVWYVRCQNHXMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(36-28)20-42-21-31(40-41-42)30-18-29(25-12-7-9-23(17-25)19-35)37-34(38-30)39-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22H2,1H3,(H,37,38,39,43).
What are the key properties of N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide?
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide has a molecular weight of 600.68 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 135256116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).