2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C28H26F2N6O2 — CID 121321207

IUPAC2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C1N[C@H]2CC(CCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)=CC=C2/C1=C/c1cnc[nH]1
InChIInChI=1S/C28H26F2N6O2/c29-23-8-6-18(11-24(23)30)14-34-27(37)21-4-2-10-33-26(21)32-9-1-3-17-5-7-20-22(13-19-15-31-16-35-19)28(38)36-25(20)12-17/h2,4-8,10-11,13,15-16,25H,1,3,9,12,14H2,(H,31,35)(H,32,33)(H,34,37)(H,36,38)/b22-13-/t25-/m0/s1
InChIKeyXEHKEHWBBLHHJR-QDNAUZDWSA-N
MW516.55 g/mol
LogP4.04
Rot. Bonds9

About 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 121321207) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID121321207
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C1N[C@H]2CC(CCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)=CC=C2/C1=C/c1cnc[nH]1
InChIInChI=1S/C28H26F2N6O2/c29-23-8-6-18(11-24(23)30)14-34-27(37)21-4-2-10-33-26(21)32-9-1-3-17-5-7-20-22(13-19-15-31-16-35-19)28(38)36-25(20)12-17/h2,4-8,10-11,13,15-16,25H,1,3,9,12,14H2,(H,31,35)(H,32,33)(H,34,37)(H,36,38)/b22-13-/t25-/m0/s1
InChIKeyXEHKEHWBBLHHJR-QDNAUZDWSA-N
XLogP4.04
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide
CID 67086473
N-[(3,4-difluorophenyl)methyl]-2-(prop-2-ynylamino)pyridine-3-carboxamide
CID 86669490
N-[(3,4-difluorophenyl)methyl]-2-[2-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)oxy]ethylamino]pyridine-3-carboxamide
CID 77457184
N-[(3-fluorophenyl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62166991
[3-[[[3-[(3,4-difluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenoxy]boronic acid
CID 142769027
N-[(3,4-difluorophenyl)methyl]-2-(pyridin-3-ylsulfamoyl)benzamide
CID 58924303
N-[(3,4-difluorophenyl)methyl]-2-[[5-(5-hydroxy-5,6-dihydro-3H-pentazolo[1,2-a][1,2,4]benzotriazin-9-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 172636541
2-[[3-(4a,5-dihydroquinolin-6-yl)-5-propan-2-yloxyphenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 121321243
4-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 81227434
N-[(3,4-difluorophenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 140591693
2-[3-[(4-fluorobenzoyl)amino]propylamino]-N-methylpyridine-3-carboxamide
CID 133321682
3-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-4-carboxamide
CID 66482974

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 121321207) is 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is O=C1N[C@H]2CC(CCCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)=CC=C2/C1=C/c1cnc[nH]1.
What is the InChIKey of 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is XEHKEHWBBLHHJR-QDNAUZDWSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c29-23-8-6-18(11-24(23)30)14-34-27(37)21-4-2-10-33-26(21)32-9-1-3-17-5-7-20-22(13-19-15-31-16-35-19)28(38)36-25(20)12-17/h2,4-8,10-11,13,15-16,25H,1,3,9,12,14H2,(H,31,35)(H,32,33)(H,34,37)(H,36,38)/b22-13-/t25-/m0/s1.
What are the key properties of 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3Z,7aS)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-7,7a-dihydro-1H-indol-6-yl]propylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121321207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).