5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

About 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 147002399) has the molecular formula C23H31F2N7O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name	5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID	147002399
Molecular Formula	C23H31F2N7O2
Molecular Weight	475.54 g/mol
Exact Mass	475.25
IUPAC Name	5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES	C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NC3CCOCC3)CCN(C(=O)NC)C2)c(F)c1F
InChI	InChI=1S/C23H31F2N7O2/c1-28-12-14(11-26)16-3-4-19(21(25)20(16)24)31-22(27)17-13-32(23(33)29-2)8-5-18(17)30-15-6-9-34-10-7-15/h3-4,11-12,15,30H,5-10,13,26H2,1-2H3,(H2,27,31)(H,29,33)/b14-11?,28-12+
InChIKey	FASPZDITNKDMHT-BTPWGBLJSA-N
XLogP	2.02
TPSA	130.36 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 147002399) is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NC3CCOCC3)CCN(C(=O)NC)C2)c(F)c1F.

What is the InChIKey of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is FASPZDITNKDMHT-BTPWGBLJSA-N. The full InChI is InChI=1S/C23H31F2N7O2/c1-28-12-14(11-26)16-3-4-19(21(25)20(16)24)31-22(27)17-13-32(23(33)29-2)8-5-18(17)30-15-6-9-34-10-7-15/h3-4,11-12,15,30H,5-10,13,26H2,1-2H3,(H2,27,31)(H,29,33)/b14-11?,28-12+.

What are the key properties of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2,3-difluorophenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 147002399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).