N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H28F6N6O2 — CID 138458805

IUPACN-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C27H28F6N6O2/c1-13-11-39(12-14(2)38(13)5)20-8-18(28)22(15-6-19(29)25(35-9-15)37(3)4)23(30)24(20)36-26(41)16-10-34-21(40)7-17(16)27(31,32)33/h6-10,13-14H,11-12H2,1-5H3,(H,34,40)(H,36,41)
InChIKeyLKEBKDHRWKYUHE-UHFFFAOYSA-N
MW582.55 g/mol
LogP4.72
Rot. Bonds5

About N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458805) has the molecular formula C27H28F6N6O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138458805
Molecular FormulaC27H28F6N6O2
Molecular Weight582.55 g/mol
Exact Mass582.22
IUPAC NameN-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C27H28F6N6O2/c1-13-11-39(12-14(2)38(13)5)20-8-18(28)22(15-6-19(29)25(35-9-15)37(3)4)23(30)24(20)36-26(41)16-10-34-21(40)7-17(16)27(31,32)33/h6-10,13-14H,11-12H2,1-5H3,(H,34,40)(H,36,41)
InChIKeyLKEBKDHRWKYUHE-UHFFFAOYSA-N
XLogP4.72
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458805) is N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.
What is the InChIKey of N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is LKEBKDHRWKYUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N6O2/c1-13-11-39(12-14(2)38(13)5)20-8-18(28)22(15-6-19(29)25(35-9-15)37(3)4)23(30)24(20)36-26(41)16-10-34-21(40)7-17(16)27(31,32)33/h6-10,13-14H,11-12H2,1-5H3,(H,34,40)(H,36,41).
What are the key properties of N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).