6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide

C36H28F3N7O4 — CID 123947220

IUPAC6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1
InChIInChI=1S/C18H13F3N4O2.C18H15N3O2/c1-18(20,21)16-4-2-3-15(25-16)17(26)24-12-5-11(19)6-13(7-12)27-14-8-22-10-23-9-14;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17/h2-10H,1H3,(H,24,26);2-12H,1H3,(H,21,22)
InChIKeyYSUDSQXOZPALRK-UHFFFAOYSA-N
MW679.66 g/mol
LogP8.00
Rot. Bonds9

About 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide

6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 123947220) has the molecular formula C36H28F3N7O4 and a molecular weight of 679.66 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID123947220
Molecular FormulaC36H28F3N7O4
Molecular Weight679.66 g/mol
Exact Mass679.22
IUPAC Name6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide
SMILESCC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1
InChIInChI=1S/C18H13F3N4O2.C18H15N3O2/c1-18(20,21)16-4-2-3-15(25-16)17(26)24-12-5-11(19)6-13(7-12)27-14-8-22-10-23-9-14;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17/h2-10H,1H3,(H,24,26);2-12H,1H3,(H,21,22)
InChIKeyYSUDSQXOZPALRK-UHFFFAOYSA-N
XLogP8.00
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-(2-(6-(3-Amino-2-oxo-1,2-dihydroquinoxalin-5-yloxy)pyrimidin-4-yl)-5-(trifluoromethyl)phenyl)picolinamide
CID 24860205
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 127040231
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
3-isopropyl-N-(3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440297
N-(4-fluoro-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-isopropylbenzamide
CID 44440298
3-isopropyl-N-(3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 44440299
N-(4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-(trifluoromethyl)benzamide
CID 44440302
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide (CID 123947220) is 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is CC(F)(F)c1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)c2)c1.
What is the InChIKey of 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is YSUDSQXOZPALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2.C18H15N3O2/c1-18(20,21)16-4-2-3-15(25-16)17(26)24-12-5-11(19)6-13(7-12)27-14-8-22-10-23-9-14;1-13-4-2-5-14(8-13)18(22)21-15-6-3-7-16(9-15)23-17-10-19-12-20-11-17/h2-10H,1H3,(H,24,26);2-12H,1H3,(H,21,22).
What are the key properties of 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide?
6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 679.66 g/mol, XLogP of 8.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide;3-methyl-N-(3-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 123947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).