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

C28H29F4N5O3 — CID 137376828

IUPACN-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H29F4N5O3/c1-14-11-37(12-15(2)36(14)4)24-10-22(30)17(16-5-6-21(29)19(7-16)27(33)39)8-23(24)34-28(40)20-13-35(3)25(38)9-18(20)26(31)32/h5-10,13-15,26H,11-12H2,1-4H3,(H2,33,39)(H,34,40)/t14-,15+
InChIKeyJRHFVEXVDLYRTB-GASCZTMLSA-N
MW559.56 g/mol
LogP4.15
Rot. Bonds6

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

N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 137376828) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID137376828
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC NameN-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H29F4N5O3/c1-14-11-37(12-15(2)36(14)4)24-10-22(30)17(16-5-6-21(29)19(7-16)27(33)39)8-23(24)34-28(40)20-13-35(3)25(38)9-18(20)26(31)32/h5-10,13-15,26H,11-12H2,1-4H3,(H2,33,39)(H,34,40)/t14-,15+
InChIKeyJRHFVEXVDLYRTB-GASCZTMLSA-N
XLogP4.15
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 137376828) is N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(F)c(C(N)=O)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is JRHFVEXVDLYRTB-GASCZTMLSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-14-11-37(12-15(2)36(14)4)24-10-22(30)17(16-5-6-21(29)19(7-16)27(33)39)8-23(24)34-28(40)20-13-35(3)25(38)9-18(20)26(31)32/h5-10,13-15,26H,11-12H2,1-4H3,(H2,33,39)(H,34,40)/t14-,15+.
What are the key properties of N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-carbamoyl-4-fluorophenyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 137376828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).