1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide

C33H24F2N6O4 — CID 171319008

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide
SMILESO=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2C1=Cc1cnc[nH]1
InChIInChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/t29-/m1/s1
InChIKeyXCPMMIISBZJPHR-GDLZYMKVSA-N
MW606.59 g/mol
LogP4.50
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide (PubChem CID 171319008) has the molecular formula C33H24F2N6O4 and a molecular weight of 606.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide
PubChem CID171319008
Molecular FormulaC33H24F2N6O4
Molecular Weight606.59 g/mol
Exact Mass606.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide
SMILESO=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2C1=Cc1cnc[nH]1
InChIInChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/t29-/m1/s1
InChIKeyXCPMMIISBZJPHR-GDLZYMKVSA-N
XLogP4.50
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.59
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide (CID 171319008) is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide is O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2C1=Cc1cnc[nH]1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XCPMMIISBZJPHR-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/t29-/m1/s1.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide has a molecular weight of 606.59 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 171319008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).