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

C26H18F3N5O — CID 154057727

IUPACN-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ncnc3c2ccn3Cc2ccncc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18F3N5O/c27-26(28,29)20-5-1-4-19(13-20)25(35)33-21-6-2-3-18(14-21)23-22-9-12-34(24(22)32-16-31-23)15-17-7-10-30-11-8-17/h1-14,16H,15H2,(H,33,35)
InChIKeyDZQMAAOVIVZISH-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.81
Rot. Bonds5

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

N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 154057727) has the molecular formula C26H18F3N5O and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID154057727
Molecular FormulaC26H18F3N5O
Molecular Weight473.46 g/mol
Exact Mass473.15
IUPAC NameN-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ncnc3c2ccn3Cc2ccncc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18F3N5O/c27-26(28,29)20-5-1-4-19(13-20)25(35)33-21-6-2-3-18(14-21)23-22-9-12-34(24(22)32-16-31-23)15-17-7-10-30-11-8-17/h1-14,16H,15H2,(H,33,35)
InChIKeyDZQMAAOVIVZISH-UHFFFAOYSA-N
XLogP5.81
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
N-[3-[6-(4-cyanophenyl)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154057735
N-(2-pyridin-4-yl-5-thieno[2,3-d]pyrimidin-4-ylphenyl)-3-(trifluoromethyl)benzamide
CID 42607018
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 33128215
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213474
N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 68861935
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 154057727) is N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ncnc3c2ccn3Cc2ccncc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DZQMAAOVIVZISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O/c27-26(28,29)20-5-1-4-19(13-20)25(35)33-21-6-2-3-18(14-21)23-22-9-12-34(24(22)32-16-31-23)15-17-7-10-30-11-8-17/h1-14,16H,15H2,(H,33,35).
What are the key properties of N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 473.46 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(pyridin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154057727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).