N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C38H30F3N7O2 — CID 50992089

IUPACN-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C38H30F3N7O2/c1-23-19-47(22-45-23)30-15-27(13-28(17-30)38(39,40)41)37(49)46-29-6-4-5-25(14-29)26-9-12-32-33(24-7-10-31(50-3)11-8-24)20-48(34(32)16-26)36-18-35(42-2)43-21-44-36/h4-22H,1-3H3,(H,46,49)(H,42,43,44)
InChIKeyNTQJAPTWGCKHBS-UHFFFAOYSA-N
MW673.70 g/mol
LogP8.57
Rot. Bonds8

About N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 50992089) has the molecular formula C38H30F3N7O2 and a molecular weight of 673.70 g/mol. Its IUPAC name is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID50992089
Molecular FormulaC38H30F3N7O2
Molecular Weight673.70 g/mol
Exact Mass673.24
IUPAC NameN-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C38H30F3N7O2/c1-23-19-47(22-45-23)30-15-27(13-28(17-30)38(39,40)41)37(49)46-29-6-4-5-25(14-29)26-9-12-32-33(24-7-10-31(50-3)11-8-24)20-48(34(32)16-26)36-18-35(42-2)43-21-44-36/h4-22H,1-3H3,(H,46,49)(H,42,43,44)
InChIKeyNTQJAPTWGCKHBS-UHFFFAOYSA-N
XLogP8.57
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 50992089) is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1.
What is the InChIKey of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is NTQJAPTWGCKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N7O2/c1-23-19-47(22-45-23)30-15-27(13-28(17-30)38(39,40)41)37(49)46-29-6-4-5-25(14-29)26-9-12-32-33(24-7-10-31(50-3)11-8-24)20-48(34(32)16-26)36-18-35(42-2)43-21-44-36/h4-22H,1-3H3,(H,46,49)(H,42,43,44).
What are the key properties of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 673.70 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 50992089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).