4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C29H23F3N4O4S — CID 146805053

IUPAC4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1
InChIInChI=1S/C29H23F3N4O4S/c1-17-6-7-19(28(37)34-21-4-3-5-22(16-21)40-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-23(11-9-18)41(2,38)39/h3-14,16,33H,15H2,1-2H3,(H,34,37)
InChIKeyRYWBCUBANRIDAH-UHFFFAOYSA-N
MW580.59 g/mol
LogP6.08
Rot. Bonds7

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

4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146805053) has the molecular formula C29H23F3N4O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146805053
Molecular FormulaC29H23F3N4O4S
Molecular Weight580.59 g/mol
Exact Mass580.14
IUPAC Name4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1
InChIInChI=1S/C29H23F3N4O4S/c1-17-6-7-19(28(37)34-21-4-3-5-22(16-21)40-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-23(11-9-18)41(2,38)39/h3-14,16,33H,15H2,1-2H3,(H,34,37)
InChIKeyRYWBCUBANRIDAH-UHFFFAOYSA-N
XLogP6.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-3-(propylsulfonylamino)-N-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzamide
CID 44231123
2-[(4-{[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl}benzyl)thio]-1H-imidazo[4,5-c]pyridine
CID 15944697
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 66610152
US9732075, Example 5.241
CID 118127337
US9732075, Example 5.240
CID 118127721
US9732075, Example 5.281
CID 118127987
US9732075, Example 5.239
CID 118128165
US11352354, Example V-c-8
CID 146621483
US11352354, Example V-c-63
CID 146621845
US11352354, Example V-c-61
CID 146622078
N-[3-methoxy-5-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 15952393
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyridin-2-yl]-3-methylsulfanylbenzamide
CID 24850542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146805053) is 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1.
What is the InChIKey of 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is RYWBCUBANRIDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4S/c1-17-6-7-19(28(37)34-21-4-3-5-22(16-21)40-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-23(11-9-18)41(2,38)39/h3-14,16,33H,15H2,1-2H3,(H,34,37).
What are the key properties of 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 580.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146805053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).