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

C28H17F6N5O2 — CID 45483706

IUPACN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)ncnc32)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H17F6N5O2/c29-27(30,31)18-12-17(13-19(14-18)28(32,33)34)26(41)37-20-6-8-21(9-7-20)39-11-10-22-23(35-15-36-24(22)39)38-25(40)16-4-2-1-3-5-16/h1-15H,(H,37,41)(H,35,36,38,40)
InChIKeyDFZNBELYGBWZIQ-UHFFFAOYSA-N
MW569.47 g/mol
LogP6.96
Rot. Bonds5

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

N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 45483706) has the molecular formula C28H17F6N5O2 and a molecular weight of 569.47 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID45483706
Molecular FormulaC28H17F6N5O2
Molecular Weight569.47 g/mol
Exact Mass569.13
IUPAC NameN-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)ncnc32)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H17F6N5O2/c29-27(30,31)18-12-17(13-19(14-18)28(32,33)34)26(41)37-20-6-8-21(9-7-20)39-11-10-22-23(35-15-36-24(22)39)38-25(40)16-4-2-1-3-5-16/h1-15H,(H,37,41)(H,35,36,38,40)
InChIKeyDFZNBELYGBWZIQ-UHFFFAOYSA-N
XLogP6.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.47
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
CID 70696569
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11296366
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 170104162
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
N-[4-[2-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 130404645
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11411029
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 45483706) is N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)ncnc32)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DFZNBELYGBWZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N5O2/c29-27(30,31)18-12-17(13-19(14-18)28(32,33)34)26(41)37-20-6-8-21(9-7-20)39-11-10-22-23(35-15-36-24(22)39)38-25(40)16-4-2-1-3-5-16/h1-15H,(H,37,41)(H,35,36,38,40).
What are the key properties of N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 569.47 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 45483706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).