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

C29H20F3N5O — CID 134271243

IUPACN-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1
InChIInChI=1S/C29H20F3N5O/c1-17-5-8-22(36-28(38)20-3-2-4-21(13-20)29(30,31)32)15-24(17)19-7-6-18-10-12-37(25(18)14-19)27-23-9-11-33-26(23)34-16-35-27/h2-16H,1H3,(H,36,38)(H,33,34,35)
InChIKeyJYVPOMCZNZHEIO-UHFFFAOYSA-N
MW511.51 g/mol
LogP7.15
Rot. Bonds4

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

N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134271243) has the molecular formula C29H20F3N5O and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID134271243
Molecular FormulaC29H20F3N5O
Molecular Weight511.51 g/mol
Exact Mass511.16
IUPAC NameN-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1
InChIInChI=1S/C29H20F3N5O/c1-17-5-8-22(36-28(38)20-3-2-4-21(13-20)29(30,31)32)15-24(17)19-7-6-18-10-12-37(25(18)14-19)27-23-9-11-33-26(23)34-16-35-27/h2-16H,1H3,(H,36,38)(H,33,34,35)
InChIKeyJYVPOMCZNZHEIO-UHFFFAOYSA-N
XLogP7.15
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 146622044
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
N-[3-(2,8-dimethyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methanamine
CID 143161554
N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 146621843
N-[4-methyl-3-[1-methyl-2-oxo-7-(2-pyridin-4-ylethyl)-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24952423
2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 90937276
N-[3-(7-amino-2-oxo-1H-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143032065

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 134271243) is N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2ccn(-c3ncnc4[nH]ccc34)c2c1.
What is the InChIKey of N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JYVPOMCZNZHEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O/c1-17-5-8-22(36-28(38)20-3-2-4-21(13-20)29(30,31)32)15-24(17)19-7-6-18-10-12-37(25(18)14-19)27-23-9-11-33-26(23)34-16-35-27/h2-16H,1H3,(H,36,38)(H,33,34,35).
What are the key properties of N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 511.51 g/mol, XLogP of 7.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134271243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).