N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H19F3N4O2 — CID 42607246

IUPACN-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2ccc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1
InChIInChI=1S/C27H19F3N4O2/c1-36-22-10-8-21(9-11-22)34-13-12-23-24(31-16-32-25(23)34)17-4-3-7-20(15-17)33-26(35)18-5-2-6-19(14-18)27(28,29)30/h2-16H,1H3,(H,33,35)
InChIKeyYCGPJMLDGWKCQT-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.37
Rot. Bonds5

About N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 42607246) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID42607246
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC NameN-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2ccc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1
InChIInChI=1S/C27H19F3N4O2/c1-36-22-10-8-21(9-11-22)34-13-12-23-24(31-16-32-25(23)34)17-4-3-7-20(15-17)33-26(35)18-5-2-6-19(14-18)27(28,29)30/h2-16H,1H3,(H,33,35)
InChIKeyYCGPJMLDGWKCQT-UHFFFAOYSA-N
XLogP6.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 42607246) is N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(-n2ccc3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1.
What is the InChIKey of N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YCGPJMLDGWKCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c1-36-22-10-8-21(9-11-22)34-13-12-23-24(31-16-32-25(23)34)17-4-3-7-20(15-17)33-26(35)18-5-2-6-19(14-18)27(28,29)30/h2-16H,1H3,(H,33,35).
What are the key properties of N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 488.47 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42607246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).