5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide

C35H36F2N8O2 — CID 153293804

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3C3CCC(F)(F)CC3)n2)cc1
InChIInChI=1S/C35H36F2N8O2/c1-22-16-29(38-18-23-6-10-26(47-2)11-7-23)27(17-31(22)44-19-30(39-20-44)24-8-9-24)34(46)42-32-5-3-4-28(41-32)33-43-40-21-45(33)25-12-14-35(36,37)15-13-25/h3-7,10-11,16-17,19-21,24-25,38H,8-9,12-15,18H2,1-2H3,(H,41,42,46)
InChIKeyHEDKZAYASPAJAN-UHFFFAOYSA-N
MW638.72 g/mol
LogP7.34
Rot. Bonds10

About 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide (PubChem CID 153293804) has the molecular formula C35H36F2N8O2 and a molecular weight of 638.72 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide
PubChem CID153293804
Molecular FormulaC35H36F2N8O2
Molecular Weight638.72 g/mol
Exact Mass638.29
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3C3CCC(F)(F)CC3)n2)cc1
InChIInChI=1S/C35H36F2N8O2/c1-22-16-29(38-18-23-6-10-26(47-2)11-7-23)27(17-31(22)44-19-30(39-20-44)24-8-9-24)34(46)42-32-5-3-4-28(41-32)33-43-40-21-45(33)25-12-14-35(36,37)15-13-25/h3-7,10-11,16-17,19-21,24-25,38H,8-9,12-15,18H2,1-2H3,(H,41,42,46)
InChIKeyHEDKZAYASPAJAN-UHFFFAOYSA-N
XLogP7.34
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide (CID 153293804) is 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide is COc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3C3CCC(F)(F)CC3)n2)cc1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide?
The InChIKey is HEDKZAYASPAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O2/c1-22-16-29(38-18-23-6-10-26(47-2)11-7-23)27(17-31(22)44-19-30(39-20-44)24-8-9-24)34(46)42-32-5-3-4-28(41-32)33-43-40-21-45(33)25-12-14-35(36,37)15-13-25/h3-7,10-11,16-17,19-21,24-25,38H,8-9,12-15,18H2,1-2H3,(H,41,42,46).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide has a molecular weight of 638.72 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-[(4-methoxyphenyl)methylamino]-4-methylbenzamide is sourced from PubChem (CID 153293804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).