N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide

C21H20F6N6O4S — CID 135366231

IUPACN-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide
SMILESCCn1c(C(F)(F)F)cc(NC(=O)c2nc(-n3ccc(C(F)(F)F)n3)ccc2S(=O)(=O)CC)c(NC)c1=O
InChIInChI=1S/C21H20F6N6O4S/c1-4-32-14(21(25,26)27)10-11(16(28-3)19(32)35)29-18(34)17-12(38(36,37)5-2)6-7-15(30-17)33-9-8-13(31-33)20(22,23)24/h6-10,28H,4-5H2,1-3H3,(H,29,34)
InChIKeyKGHIPAVJYNPAMT-UHFFFAOYSA-N
MW566.48 g/mol
LogP3.57
Rot. Bonds7

About N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide

N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide (PubChem CID 135366231) has the molecular formula C21H20F6N6O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide
PubChem CID135366231
Molecular FormulaC21H20F6N6O4S
Molecular Weight566.48 g/mol
Exact Mass566.12
IUPAC NameN-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide
SMILESCCn1c(C(F)(F)F)cc(NC(=O)c2nc(-n3ccc(C(F)(F)F)n3)ccc2S(=O)(=O)CC)c(NC)c1=O
InChIInChI=1S/C21H20F6N6O4S/c1-4-32-14(21(25,26)27)10-11(16(28-3)19(32)35)29-18(34)17-12(38(36,37)5-2)6-7-15(30-17)33-9-8-13(31-33)20(22,23)24/h6-10,28H,4-5H2,1-3H3,(H,29,34)
InChIKeyKGHIPAVJYNPAMT-UHFFFAOYSA-N
XLogP3.57
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide (CID 135366231) is N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide is CCn1c(C(F)(F)F)cc(NC(=O)c2nc(-n3ccc(C(F)(F)F)n3)ccc2S(=O)(=O)CC)c(NC)c1=O.
What is the InChIKey of N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide?
The InChIKey is KGHIPAVJYNPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O4S/c1-4-32-14(21(25,26)27)10-11(16(28-3)19(32)35)29-18(34)17-12(38(36,37)5-2)6-7-15(30-17)33-9-8-13(31-33)20(22,23)24/h6-10,28H,4-5H2,1-3H3,(H,29,34).
What are the key properties of N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide?
N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide has a molecular weight of 566.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-3-(methylamino)-2-oxo-6-(trifluoromethyl)-4-pyridinyl]-3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135366231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).