4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C31H38F3N7O3 — CID 138541865

IUPAC4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCC1CN(c2nccc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)n2)CC(C)O1
InChIInChI=1S/C31H38F3N7O3/c1-17-12-40(13-18(2)39(17)6)27-11-24(32)22(25-7-8-35-31(37-25)41-14-19(3)44-20(4)15-41)9-26(27)36-30(43)23-16-38(5)28(42)10-21(23)29(33)34/h7-11,16-20,29H,12-15H2,1-6H3,(H,36,43)
InChIKeyAWBDTHCOLDABLZ-UHFFFAOYSA-N
MW613.69 g/mol
LogP4.31
Rot. Bonds6

About 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138541865) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138541865
Molecular FormulaC31H38F3N7O3
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC Name4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCC1CN(c2nccc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)n2)CC(C)O1
InChIInChI=1S/C31H38F3N7O3/c1-17-12-40(13-18(2)39(17)6)27-11-24(32)22(25-7-8-35-31(37-25)41-14-19(3)44-20(4)15-41)9-26(27)36-30(43)23-16-38(5)28(42)10-21(23)29(33)34/h7-11,16-20,29H,12-15H2,1-6H3,(H,36,43)
InChIKeyAWBDTHCOLDABLZ-UHFFFAOYSA-N
XLogP4.31
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138541865) is 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is CC1CN(c2nccc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)n2)CC(C)O1.
What is the InChIKey of 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is AWBDTHCOLDABLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c1-17-12-40(13-18(2)39(17)6)27-11-24(32)22(25-7-8-35-31(37-25)41-14-19(3)44-20(4)15-41)9-26(27)36-30(43)23-16-38(5)28(42)10-21(23)29(33)34/h7-11,16-20,29H,12-15H2,1-6H3,(H,36,43).
What are the key properties of 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 613.69 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138541865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).