N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

C19H18F6N4O4S — CID 129164638

IUPACN-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)N(C)c1c(N)cc(C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C19H18F6N4O4S/c1-3-34(32,33)12-6-9(18(20,21)22)8-27-14(12)16(30)28(2)15-11(26)7-13(19(23,24)25)29(17(15)31)10-4-5-10/h6-8,10H,3-5,26H2,1-2H3
InChIKeyIYZPSHNNURSLAW-UHFFFAOYSA-N
MW512.43 g/mol
LogP3.27
Rot. Bonds5

About N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 129164638) has the molecular formula C19H18F6N4O4S and a molecular weight of 512.43 g/mol. Its IUPAC name is N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID129164638
Molecular FormulaC19H18F6N4O4S
Molecular Weight512.43 g/mol
Exact Mass512.10
IUPAC NameN-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)N(C)c1c(N)cc(C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C19H18F6N4O4S/c1-3-34(32,33)12-6-9(18(20,21)22)8-27-14(12)16(30)28(2)15-11(26)7-13(19(23,24)25)29(17(15)31)10-4-5-10/h6-8,10H,3-5,26H2,1-2H3
InChIKeyIYZPSHNNURSLAW-UHFFFAOYSA-N
XLogP3.27
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 129164638) is N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)N(C)c1c(N)cc(C(F)(F)F)n(C2CC2)c1=O.
What is the InChIKey of N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is IYZPSHNNURSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O4S/c1-3-34(32,33)12-6-9(18(20,21)22)8-27-14(12)16(30)28(2)15-11(26)7-13(19(23,24)25)29(17(15)31)10-4-5-10/h6-8,10H,3-5,26H2,1-2H3.
What are the key properties of N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 512.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-cyclopropyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfonyl-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 129164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).