N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H24F7N5O3 — CID 138458692

IUPACN-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3F)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H24F7N5O3/c1-11-9-39(10-12(2)38(11)3)18-7-17(28)20(13-4-5-14(25(35)41)22(30)21(13)29)23(31)24(18)37-26(42)15-8-36-19(40)6-16(15)27(32,33)34/h4-8,11-12H,9-10H2,1-3H3,(H2,35,41)(H,36,40)(H,37,42)/t11-,12+
InChIKeyOKXLPIJQWPJVIJ-TXEJJXNPSA-N
MW599.51 g/mol
LogP4.50
Rot. Bonds5

About N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458692) has the molecular formula C27H24F7N5O3 and a molecular weight of 599.51 g/mol. Its IUPAC name is N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138458692
Molecular FormulaC27H24F7N5O3
Molecular Weight599.51 g/mol
Exact Mass599.18
IUPAC NameN-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3F)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H24F7N5O3/c1-11-9-39(10-12(2)38(11)3)18-7-17(28)20(13-4-5-14(25(35)41)22(30)21(13)29)23(31)24(18)37-26(42)15-8-36-19(40)6-16(15)27(32,33)34/h4-8,11-12H,9-10H2,1-3H3,(H2,35,41)(H,36,40)(H,37,42)/t11-,12+
InChIKeyOKXLPIJQWPJVIJ-TXEJJXNPSA-N
XLogP4.50
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

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
N-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458811
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
propan-2-yl 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458058
N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458700
N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542426
(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138458719
N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377246
N-[6-(3,4-dimethylpiperazin-1-yl)-2,4-difluoro-3-[1-(5-hydroxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458734
N-[2,4-difluoro-3-[2-(2-propan-2-ylmorpholin-4-yl)pyrimidin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458651
N-[5-(2-fluoro-4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138558068
N-[2,4-difluoro-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-dihydro-2H-pyridin-5-yl]-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458185

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458692) is N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3F)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is OKXLPIJQWPJVIJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C27H24F7N5O3/c1-11-9-39(10-12(2)38(11)3)18-7-17(28)20(13-4-5-14(25(35)41)22(30)21(13)29)23(31)24(18)37-26(42)15-8-36-19(40)6-16(15)27(32,33)34/h4-8,11-12H,9-10H2,1-3H3,(H2,35,41)(H,36,40)(H,37,42)/t11-,12+.
What are the key properties of N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 599.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoyl-2,3-difluorophenyl)-2,4-difluoro-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).