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

C31H23F3N4O2 — CID 157478552

IUPAC3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1
InChIInChI=1S/C31H23F3N4O2/c1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26/h3-14,16,35H,15H2,1-2H3,(H,37,39)
InChIKeyBVWQWOJNIYFYOV-UHFFFAOYSA-N
MW540.55 g/mol
LogP7.85
Rot. Bonds5

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

3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 157478552) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID157478552
Molecular FormulaC31H23F3N4O2
Molecular Weight540.55 g/mol
Exact Mass540.18
IUPAC Name3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1
InChIInChI=1S/C31H23F3N4O2/c1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26/h3-14,16,35H,15H2,1-2H3,(H,37,39)
InChIKeyBVWQWOJNIYFYOV-UHFFFAOYSA-N
XLogP7.85
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

6-Benzofuran-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10471957
4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-2-carboxylic acid methyl ester
CID 11797983
(7-Benzyloxy-1H-indol-3-yl)-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10695777
methyl N-[3-(1H-indol-4-yl)-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamate
CID 15603280
5-(2-Amino-pyrimidin-4-yl)-2-benzofuran-2-yl-1H-pyrrole-3-carboxamide
CID 49788931
2'(2-(benzofuran-2-yl)pyrimidin-4-yl)-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
CID 53246589
1-(2-Benzofuranyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 54580415
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54580897
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-methylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54582875
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54587800
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558232
N-[5-(1H-benzimidazol-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 141233599

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide (CID 157478552) is 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.
What is the InChIKey of 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BVWQWOJNIYFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26/h3-14,16,35H,15H2,1-2H3,(H,37,39).
What are the key properties of 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide?
3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.55 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).