N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H23F3N4O4 — CID 46207262

IUPACN-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CC1
InChIInChI=1S/C25H23F3N4O4/c1-29-24(35)21(15-8-9-15)32-23(34)19-11-10-18(36-19)16-5-2-4-14(12-16)13-30-22(33)17-6-3-7-20(31-17)25(26,27)28/h2-7,10-12,15,21H,8-9,13H2,1H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1
InChIKeyLNCWODREMUZEFC-NRFANRHFSA-N
MW500.48 g/mol
LogP3.54
Rot. Bonds8

About N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 46207262) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID46207262
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC NameN-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CC1
InChIInChI=1S/C25H23F3N4O4/c1-29-24(35)21(15-8-9-15)32-23(34)19-11-10-18(36-19)16-5-2-4-14(12-16)13-30-22(33)17-6-3-7-20(31-17)25(26,27)28/h2-7,10-12,15,21H,8-9,13H2,1H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1
InChIKeyLNCWODREMUZEFC-NRFANRHFSA-N
XLogP3.54
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 46207262) is N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cccc(C(F)(F)F)n3)c2)o1)C1CC1.
What is the InChIKey of N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LNCWODREMUZEFC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-29-24(35)21(15-8-9-15)32-23(34)19-11-10-18(36-19)16-5-2-4-14(12-16)13-30-22(33)17-6-3-7-20(31-17)25(26,27)28/h2-7,10-12,15,21H,8-9,13H2,1H3,(H,29,35)(H,30,33)(H,32,34)/t21-/m0/s1.
What are the key properties of N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]phenyl]methyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 46207262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).