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

C28H33F3N6O3S — CID 138541743

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H33F3N6O3S/c1-16-13-37(14-17(2)35(16)4)23-11-21(29)19(24-12-32-28(41-24)36-5-7-40-8-6-36)9-22(23)33-27(39)20-15-34(3)25(38)10-18(20)26(30)31/h9-12,15-17,26H,5-8,13-14H2,1-4H3,(H,33,39)/t16-,17+
InChIKeyFRVACQLTROJXIT-CALCHBBNSA-N
MW590.67 g/mol
LogP4.20
Rot. Bonds6

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

4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138541743) has the molecular formula C28H33F3N6O3S and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138541743
Molecular FormulaC28H33F3N6O3S
Molecular Weight590.67 g/mol
Exact Mass590.23
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H33F3N6O3S/c1-16-13-37(14-17(2)35(16)4)23-11-21(29)19(24-12-32-28(41-24)36-5-7-40-8-6-36)9-22(23)33-27(39)20-15-34(3)25(38)10-18(20)26(30)31/h9-12,15-17,26H,5-8,13-14H2,1-4H3,(H,33,39)/t16-,17+
InChIKeyFRVACQLTROJXIT-CALCHBBNSA-N
XLogP4.20
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-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-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138541743) is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-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-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)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-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is FRVACQLTROJXIT-CALCHBBNSA-N. The full InChI is InChI=1S/C28H33F3N6O3S/c1-16-13-37(14-17(2)35(16)4)23-11-21(29)19(24-12-32-28(41-24)36-5-7-40-8-6-36)9-22(23)33-27(39)20-15-34(3)25(38)10-18(20)26(30)31/h9-12,15-17,26H,5-8,13-14H2,1-4H3,(H,33,39)/t16-,17+.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 4.20, 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-morpholin-4-yl-1,3-thiazol-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138541743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).