N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene

C38H49F2N5O3S — CID 143605346

About N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene

N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene (PubChem CID 143605346) has the molecular formula C38H49F2N5O3S and a molecular weight of 693.91 g/mol. Its IUPAC name is N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene.

Molecular Properties

• Compound Name: N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene
• PubChem CID: 143605346
• Molecular Formula: C38H49F2N5O3S
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.35
• IUPAC Name: N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene
• SMILES: C=C.C=O.CC.CN1C=C(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)C(C)(N)C1.Cc1ccccc1.[H]/N=C/C
• InChI: InChI=1S/C24H24F2N4O2S.C7H8.C2H5N.C2H6.C2H4.CH2O/c1-24(27)14-29(2)13-18(24)21-8-6-16(33-21)11-28-22(31)17-4-3-9-30(23(17)32)12-15-5-7-19(25)20(26)10-15;1-7-5-3-2-4-6-7;1-2-3;3*1-2/h3-10,13H,11-12,14,27H2,1-2H3,(H,28,31);2-6H,1H3;2-3H,1H3;1-2H3;1-2H2;1H2/b;;3-2+
• InChIKey: XPFWZVHOVRLQHZ-CUJREBMMSA-N
• XLogP: 7.46
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene?

The IUPAC name of N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene (CID 143605346) is N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene.

What is the SMILES notation for N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene?

The canonical SMILES for N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene is C=C.C=O.CC.CN1C=C(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)C(C)(N)C1.Cc1ccccc1.[H]/N=C/C.

What is the InChIKey of N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene?

The InChIKey is XPFWZVHOVRLQHZ-CUJREBMMSA-N. The full InChI is InChI=1S/C24H24F2N4O2S.C7H8.C2H5N.C2H6.C2H4.CH2O/c1-24(27)14-29(2)13-18(24)21-8-6-16(33-21)11-28-22(31)17-4-3-9-30(23(17)32)12-15-5-7-19(25)20(26)10-15;1-7-5-3-2-4-6-7;1-2-3;3*1-2/h3-10,13H,11-12,14,27H2,1-2H3,(H,28,31);2-6H,1H3;2-3H,1H3;1-2H3;1-2H2;1H2/b;;3-2+;;;.

What are the key properties of N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene?

N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene has a molecular weight of 693.91 g/mol, XLogP of 7.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-amino-1,3-dimethyl-2H-pyrrol-4-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;ethane;ethanimine;ethene;formaldehyde;toluene is sourced from PubChem (CID 143605346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).