N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C32H29F3N6O3 — CID 135198201

IUPACN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C32H29F3N6O3/c1-40-15-24(27-29(36)37-18-38-30(27)40)20-4-8-23(9-5-20)39-31(43)26-17-41(14-19-10-12-44-13-11-19)16-25(28(26)42)21-2-6-22(7-3-21)32(33,34)35/h2-9,15-19H,10-14H2,1H3,(H,39,43)(H2,36,37,38)
InChIKeySTZMYLKPKCSIEC-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.74
Rot. Bonds6

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 135198201) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID135198201
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C32H29F3N6O3/c1-40-15-24(27-29(36)37-18-38-30(27)40)20-4-8-23(9-5-20)39-31(43)26-17-41(14-19-10-12-44-13-11-19)16-25(28(26)42)21-2-6-22(7-3-21)32(33,34)35/h2-9,15-19H,10-14H2,1H3,(H,39,43)(H2,36,37,38)
InChIKeySTZMYLKPKCSIEC-UHFFFAOYSA-N
XLogP5.74
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
Axl-IN-8
CID 135198081
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198085
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198087
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-chlorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198106
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-phenylpyridine-3-carboxamide
CID 135198107
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
CID 135198112
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(2,4-difluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198155
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198163
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198273
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,5-difluorophenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 164619777

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 135198201) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is STZMYLKPKCSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-40-15-24(27-29(36)37-18-38-30(27)40)20-4-8-23(9-5-20)39-31(43)26-17-41(14-19-10-12-44-13-11-19)16-25(28(26)42)21-2-6-22(7-3-21)32(33,34)35/h2-9,15-19H,10-14H2,1H3,(H,39,43)(H2,36,37,38).
What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 602.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-(oxan-4-ylmethyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 135198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).