5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C31H29F3N8O2 — CID 153293824

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3CC(F)(F)F)n2)cc1
InChIInChI=1S/C31H29F3N8O2/c1-19-12-25(35-14-20-6-10-22(44-2)11-7-20)23(13-27(19)41-15-26(36-17-41)21-8-9-21)30(43)39-28-5-3-4-24(38-28)29-40-37-18-42(29)16-31(32,33)34/h3-7,10-13,15,17-18,21,35H,8-9,14,16H2,1-2H3,(H,38,39,43)
InChIKeyAOBBEFMPPFXNAP-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.15
Rot. Bonds10

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

5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 153293824) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID153293824
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3CC(F)(F)F)n2)cc1
InChIInChI=1S/C31H29F3N8O2/c1-19-12-25(35-14-20-6-10-22(44-2)11-7-20)23(13-27(19)41-15-26(36-17-41)21-8-9-21)30(43)39-28-5-3-4-24(38-28)29-40-37-18-42(29)16-31(32,33)34/h3-7,10-13,15,17-18,21,35H,8-9,14,16H2,1-2H3,(H,38,39,43)
InChIKeyAOBBEFMPPFXNAP-UHFFFAOYSA-N
XLogP6.15
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 153293824) is 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(CNc2cc(C)c(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(-c3nncn3CC(F)(F)F)n2)cc1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is AOBBEFMPPFXNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-12-25(35-14-20-6-10-22(44-2)11-7-20)23(13-27(19)41-15-26(36-17-41)21-8-9-21)30(43)39-28-5-3-4-24(38-28)29-40-37-18-42(29)16-31(32,33)34/h3-7,10-13,15,17-18,21,35H,8-9,14,16H2,1-2H3,(H,38,39,43).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 602.62 g/mol, XLogP of 6.15, 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)-2-[(4-methoxyphenyl)methylamino]-4-methyl-N-[6-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 153293824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).