2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide

C24H27F3N5O4+ — CID 58505419

IUPAC2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C(F)(F)F)[n+](C)[nH]3)c2)o1)C(C)C
InChIInChI=1S/C24H26F3N5O4/c1-13(2)20(23(35)28-3)30-22(34)18-9-8-17(36-18)15-7-5-6-14(10-15)12-29-21(33)16-11-19(24(25,26)27)32(4)31-16/h5-11,13,20H,12H2,1-4H3,(H3,28,29,30,33,34,35)/p+1/t20-/m0/s1
InChIKeyQZOGHSBRZATWCB-FQEVSTJZSA-O
MW506.51 g/mol
LogP2.55
Rot. Bonds8

About 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide

2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide (PubChem CID 58505419) has the molecular formula C24H27F3N5O4+ and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide
PubChem CID58505419
Molecular FormulaC24H27F3N5O4+
Molecular Weight506.51 g/mol
Exact Mass506.20
IUPAC Name2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C(F)(F)F)[n+](C)[nH]3)c2)o1)C(C)C
InChIInChI=1S/C24H26F3N5O4/c1-13(2)20(23(35)28-3)30-22(34)18-9-8-17(36-18)15-7-5-6-14(10-15)12-29-21(33)16-11-19(24(25,26)27)32(4)31-16/h5-11,13,20H,12H2,1-4H3,(H3,28,29,30,33,34,35)/p+1/t20-/m0/s1
InChIKeyQZOGHSBRZATWCB-FQEVSTJZSA-O
XLogP2.55
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?
The IUPAC name of 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide (CID 58505419) is 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?
The canonical SMILES for 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C(F)(F)F)[n+](C)[nH]3)c2)o1)C(C)C.
What is the InChIKey of 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?
The InChIKey is QZOGHSBRZATWCB-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H26F3N5O4/c1-13(2)20(23(35)28-3)30-22(34)18-9-8-17(36-18)15-7-5-6-14(10-15)12-29-21(33)16-11-19(24(25,26)27)32(4)31-16/h5-11,13,20H,12H2,1-4H3,(H3,28,29,30,33,34,35)/p+1/t20-/m0/s1.
What are the key properties of 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide?
2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]furan-2-yl]phenyl]methyl]-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-carboxamide is sourced from PubChem (CID 58505419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).