5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide

C28H21BrF2N6O4 — CID 138628591

IUPAC5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(Br)cc(C(=O)NCC(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C28H21BrF2N6O4/c1-14-21(29)9-20(28(41)37(14)12-15-2-4-22(30)23(31)6-15)26(39)33-11-25(38)35-16-3-5-24-18(7-16)19(27(40)36-24)8-17-10-32-13-34-17/h2-10,13H,11-12H2,1H3,(H,32,34)(H,33,39)(H,35,38)(H,36,40)
InChIKeyPFXPIFJDEXHSIO-UHFFFAOYSA-N
MW623.41 g/mol
LogP3.83
Rot. Bonds7

About 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide

5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 138628591) has the molecular formula C28H21BrF2N6O4 and a molecular weight of 623.41 g/mol. Its IUPAC name is 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide
PubChem CID138628591
Molecular FormulaC28H21BrF2N6O4
Molecular Weight623.41 g/mol
Exact Mass622.08
IUPAC Name5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide
SMILESCc1c(Br)cc(C(=O)NCC(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C28H21BrF2N6O4/c1-14-21(29)9-20(28(41)37(14)12-15-2-4-22(30)23(31)6-15)26(39)33-11-25(38)35-16-3-5-24-18(7-16)19(27(40)36-24)8-17-10-32-13-34-17/h2-10,13H,11-12H2,1H3,(H,32,34)(H,33,39)(H,35,38)(H,36,40)
InChIKeyPFXPIFJDEXHSIO-UHFFFAOYSA-N
XLogP3.83
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.41
LogP ≤ 53.83
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 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide (CID 138628591) is 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide is Cc1c(Br)cc(C(=O)NCC(=O)Nc2ccc3c(c2)C(=Cc2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is PFXPIFJDEXHSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF2N6O4/c1-14-21(29)9-20(28(41)37(14)12-15-2-4-22(30)23(31)6-15)26(39)33-11-25(38)35-16-3-5-24-18(7-16)19(27(40)36-24)8-17-10-32-13-34-17/h2-10,13H,11-12H2,1H3,(H,32,34)(H,33,39)(H,35,38)(H,36,40).
What are the key properties of 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide?
5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 623.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 138628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).