N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide

About N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide (PubChem CID 67086473) has the molecular formula C28H22F2N6O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide
PubChem CID	67086473
Molecular Formula	C28H22F2N6O2
Molecular Weight	512.52 g/mol
Exact Mass	512.18
IUPAC Name	N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide
SMILES	O=C1Nc2cc(C=CCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)ccc2C1=Cc1cnc[nH]1
InChI	InChI=1S/C28H22F2N6O2/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/h1-8,10-13,15-16H,9,14H2,(H,31,35)(H,32,33)(H,34,37)(H,36,38)
InChIKey	UEDSVCBCILMVQB-UHFFFAOYSA-N
XLogP	4.63
TPSA	111.80 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide?

The IUPAC name of 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) is N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide is O=C1Nc2cc(C=CCNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)ccc2C1=Cc1cnc[nH]1.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide?

The InChIKey is UEDSVCBCILMVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O2/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/h1-8,10-13,15-16H,9,14H2,(H,31,35)(H,32,33)(H,34,37)(H,36,38).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide?

N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-2-[3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).