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

C23H30F3N7O2 — CID 162574403

IUPAC5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC/N=C/C(=CN)c1cc(F)c(/N=C(\N)C2=C(NC3CCOC3)CCN(C(=O)NC)C2)cc1C(F)F
InChIInChI=1S/C23H30F3N7O2/c1-29-10-13(9-27)15-7-18(24)20(8-16(15)21(25)26)32-22(28)17-11-33(23(34)30-2)5-3-19(17)31-14-4-6-35-12-14/h7-10,14,21,31H,3-6,11-12,27H2,1-2H3,(H2,28,32)(H,30,34)/b13-9?,29-10+
InChIKeyGGQMNPQORGZQDT-BGRBIOOWSA-N
MW493.53 g/mol
LogP2.43
Rot. Bonds7

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

5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162574403) has the molecular formula C23H30F3N7O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162574403
Molecular FormulaC23H30F3N7O2
Molecular Weight493.53 g/mol
Exact Mass493.24
IUPAC Name5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC/N=C/C(=CN)c1cc(F)c(/N=C(\N)C2=C(NC3CCOC3)CCN(C(=O)NC)C2)cc1C(F)F
InChIInChI=1S/C23H30F3N7O2/c1-29-10-13(9-27)15-7-18(24)20(8-16(15)21(25)26)32-22(28)17-11-33(23(34)30-2)5-3-19(17)31-14-4-6-35-12-14/h7-10,14,21,31H,3-6,11-12,27H2,1-2H3,(H2,28,32)(H,30,34)/b13-9?,29-10+
InChIKeyGGQMNPQORGZQDT-BGRBIOOWSA-N
XLogP2.43
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162574403) is 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-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)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is C/N=C/C(=CN)c1cc(F)c(/N=C(\N)C2=C(NC3CCOC3)CCN(C(=O)NC)C2)cc1C(F)F.
What is the InChIKey of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is GGQMNPQORGZQDT-BGRBIOOWSA-N. The full InChI is InChI=1S/C23H30F3N7O2/c1-29-10-13(9-27)15-7-18(24)20(8-16(15)21(25)26)32-22(28)17-11-33(23(34)30-2)5-3-19(17)31-14-4-6-35-12-14/h7-10,14,21,31H,3-6,11-12,27H2,1-2H3,(H2,28,32)(H,30,34)/b13-9?,29-10+.
What are the key properties of 5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 2.43, 7 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)-5-(difluoromethyl)-2-fluorophenyl]carbamimidoyl]-N-methyl-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162574403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).