3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C33H24F3N7O — CID 134263677

IUPAC3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5ccn(-c6ncnc7[nH]ccc67)c5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H24F3N7O/c1-19-3-6-25(41-32(44)23-11-24(33(34,35)36)14-26(12-23)42-16-20(2)40-18-42)15-28(19)22-5-4-21-8-10-43(29(21)13-22)31-27-7-9-37-30(27)38-17-39-31/h3-18H,1-2H3,(H,41,44)(H,37,38,39)
InChIKeyULGLSLBHQGLYJQ-UHFFFAOYSA-N
MW591.60 g/mol
LogP7.64
Rot. Bonds5

About 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 134263677) has the molecular formula C33H24F3N7O and a molecular weight of 591.60 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID134263677
Molecular FormulaC33H24F3N7O
Molecular Weight591.60 g/mol
Exact Mass591.20
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5ccn(-c6ncnc7[nH]ccc67)c5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H24F3N7O/c1-19-3-6-25(41-32(44)23-11-24(33(34,35)36)14-26(12-23)42-16-20(2)40-18-42)15-28(19)22-5-4-21-8-10-43(29(21)13-22)31-27-7-9-37-30(27)38-17-39-31/h3-18H,1-2H3,(H,41,44)(H,37,38,39)
InChIKeyULGLSLBHQGLYJQ-UHFFFAOYSA-N
XLogP7.64
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 134263677) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-c4ccc5ccn(-c6ncnc7[nH]ccc67)c5c4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ULGLSLBHQGLYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N7O/c1-19-3-6-25(41-32(44)23-11-24(33(34,35)36)14-26(12-23)42-16-20(2)40-18-42)15-28(19)22-5-4-21-8-10-43(29(21)13-22)31-27-7-9-37-30(27)38-17-39-31/h3-18H,1-2H3,(H,41,44)(H,37,38,39).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 591.60 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134263677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).