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

C30H36F3N7O3 — CID 138551646

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H36F3N7O3/c1-17-13-40(14-18(2)38(17)5)26-10-24(31)21(20-11-34-30(35-12-20)39-6-7-43-19(3)15-39)8-25(26)36-29(42)23-16-37(4)27(41)9-22(23)28(32)33/h8-12,16-19,28H,6-7,13-15H2,1-5H3,(H,36,42)/t17-,18+,19-/m0/s1
InChIKeyOCXIOXDNHHZKMM-OTWHNJEPSA-N
MW599.66 g/mol
LogP3.93
Rot. Bonds6

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

4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138551646) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138551646
Molecular FormulaC30H36F3N7O3
Molecular Weight599.66 g/mol
Exact Mass599.28
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H36F3N7O3/c1-17-13-40(14-18(2)38(17)5)26-10-24(31)21(20-11-34-30(35-12-20)39-6-7-43-19(3)15-39)8-25(26)36-29(42)23-16-37(4)27(41)9-22(23)28(32)33/h8-12,16-19,28H,6-7,13-15H2,1-5H3,(H,36,42)/t17-,18+,19-/m0/s1
InChIKeyOCXIOXDNHHZKMM-OTWHNJEPSA-N
XLogP3.93
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-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-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138551646) is 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is OCXIOXDNHHZKMM-OTWHNJEPSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-17-13-40(14-18(2)38(17)5)26-10-24(31)21(20-11-34-30(35-12-20)39-6-7-43-19(3)15-39)8-25(26)36-29(42)23-16-37(4)27(41)9-22(23)28(32)33/h8-12,16-19,28H,6-7,13-15H2,1-5H3,(H,36,42)/t17-,18+,19-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138551646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).