N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C31H22F3N7O2 — CID 45375885

IUPACN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)ncnc54)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H22F3N7O2/c1-19-16-40(18-37-19)25-14-21(13-22(15-25)31(32,33)34)30(43)38-23-7-9-24(10-8-23)41-12-11-26-27(35-17-36-28(26)41)39-29(42)20-5-3-2-4-6-20/h2-18H,1H3,(H,38,43)(H,35,36,39,42)
InChIKeyOKGAGRBICNLPQC-UHFFFAOYSA-N
MW581.56 g/mol
LogP6.44
Rot. Bonds6

About N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 45375885) has the molecular formula C31H22F3N7O2 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID45375885
Molecular FormulaC31H22F3N7O2
Molecular Weight581.56 g/mol
Exact Mass581.18
IUPAC NameN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)ncnc54)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H22F3N7O2/c1-19-16-40(18-37-19)25-14-21(13-22(15-25)31(32,33)34)30(43)38-23-7-9-24(10-8-23)41-12-11-26-27(35-17-36-28(26)41)39-29(42)20-5-3-2-4-6-20/h2-18H,1H3,(H,38,43)(H,35,36,39,42)
InChIKeyOKGAGRBICNLPQC-UHFFFAOYSA-N
XLogP6.44
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 45375885) is N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)ncnc54)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is OKGAGRBICNLPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N7O2/c1-19-16-40(18-37-19)25-14-21(13-22(15-25)31(32,33)34)30(43)38-23-7-9-24(10-8-23)41-12-11-26-27(35-17-36-28(26)41)39-29(42)20-5-3-2-4-6-20/h2-18H,1H3,(H,38,43)(H,35,36,39,42).
What are the key properties of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 581.56 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 45375885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).