N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C23H23F3N6O4 — CID 76807329

IUPACN-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccc(-c2cc(CNC(=O)c3ccnc(C(F)(F)F)n3)ccn2)o1)C(C)C
InChIInChI=1S/C23H23F3N6O4/c1-12(2)18(21(35)27-3)32-20(34)17-5-4-16(36-17)15-10-13(6-8-28-15)11-30-19(33)14-7-9-29-22(31-14)23(24,25)26/h4-10,12,18H,11H2,1-3H3,(H,27,35)(H,30,33)(H,32,34)
InChIKeyOKUOODMAOFACQL-UHFFFAOYSA-N
MW504.47 g/mol
LogP2.58
Rot. Bonds8

About N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 76807329) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID76807329
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC NameN-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccc(-c2cc(CNC(=O)c3ccnc(C(F)(F)F)n3)ccn2)o1)C(C)C
InChIInChI=1S/C23H23F3N6O4/c1-12(2)18(21(35)27-3)32-20(34)17-5-4-16(36-17)15-10-13(6-8-28-15)11-30-19(33)14-7-9-29-22(31-14)23(24,25)26/h4-10,12,18H,11H2,1-3H3,(H,27,35)(H,30,33)(H,32,34)
InChIKeyOKUOODMAOFACQL-UHFFFAOYSA-N
XLogP2.58
TPSA139.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 76807329) is N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CNC(=O)C(NC(=O)c1ccc(-c2cc(CNC(=O)c3ccnc(C(F)(F)F)n3)ccn2)o1)C(C)C.
What is the InChIKey of N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is OKUOODMAOFACQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-12(2)18(21(35)27-3)32-20(34)17-5-4-16(36-17)15-10-13(6-8-28-15)11-30-19(33)14-7-9-29-22(31-14)23(24,25)26/h4-10,12,18H,11H2,1-3H3,(H,27,35)(H,30,33)(H,32,34).
What are the key properties of N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 76807329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).