4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one

C29H34F4N6O2 — CID 150690554

IUPAC4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4C[C@H](C)O[C@@H](C)C4)nc3)c(F)c2-n2ccc(C(F)F)cc2=O)C[C@H](C)N1C
InChIInChI=1S/C29H34F4N6O2/c1-16-12-37(13-17(2)36(16)5)23-9-22(30)25(26(31)27(23)39-7-6-20(28(32)33)8-24(39)40)21-10-34-29(35-11-21)38-14-18(3)41-19(4)15-38/h6-11,16-19,28H,12-15H2,1-5H3/t16-,17+,18-,19-/m0/s1
InChIKeyJJUCENCNIYSBLK-RDGPPVDQSA-N
MW574.62 g/mol
LogP4.65
Rot. Bonds5

About 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one

4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one (PubChem CID 150690554) has the molecular formula C29H34F4N6O2 and a molecular weight of 574.62 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one
PubChem CID150690554
Molecular FormulaC29H34F4N6O2
Molecular Weight574.62 g/mol
Exact Mass574.27
IUPAC Name4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4C[C@H](C)O[C@@H](C)C4)nc3)c(F)c2-n2ccc(C(F)F)cc2=O)C[C@H](C)N1C
InChIInChI=1S/C29H34F4N6O2/c1-16-12-37(13-17(2)36(16)5)23-9-22(30)25(26(31)27(23)39-7-6-20(28(32)33)8-24(39)40)21-10-34-29(35-11-21)38-14-18(3)41-19(4)15-38/h6-11,16-19,28H,12-15H2,1-5H3/t16-,17+,18-,19-/m0/s1
InChIKeyJJUCENCNIYSBLK-RDGPPVDQSA-N
XLogP4.65
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one with MolForge

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Related Compounds

1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 175034475
1-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2S)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 175032436
N-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 155355042
4-(difluoromethyl)-N-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 163541066
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541749
1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 175033510
N-[2,4-difluoro-3-[2-[(5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155355110
N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138458711
4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
CID 137376878
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
4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde;5-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-4-fluoro-N-methyl-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 145360012

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one?
The IUPAC name of 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one (CID 150690554) is 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one?
The canonical SMILES for 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4C[C@H](C)O[C@@H](C)C4)nc3)c(F)c2-n2ccc(C(F)F)cc2=O)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one?
The InChIKey is JJUCENCNIYSBLK-RDGPPVDQSA-N. The full InChI is InChI=1S/C29H34F4N6O2/c1-16-12-37(13-17(2)36(16)5)23-9-22(30)25(26(31)27(23)39-7-6-20(28(32)33)8-24(39)40)21-10-34-29(35-11-21)38-14-18(3)41-19(4)15-38/h6-11,16-19,28H,12-15H2,1-5H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one?
4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one has a molecular weight of 574.62 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 150690554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).