3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C20H25F4N7O3 — CID 147498320

IUPAC3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCC/N=C(\N)N(C)C(O)CCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccc1F
InChIInChI=1S/C20H25F4N7O3/c1-3-27-19(26)31(2)15(32)7-4-11-8-12(5-6-13(11)21)29-18(33)16-17(25)30-14(9-28-16)34-10-20(22,23)24/h5-6,8-9,15,32H,3-4,7,10H2,1-2H3,(H2,25,30)(H2,26,27)(H,29,33)
InChIKeyFGXOATBLTJMGOF-UHFFFAOYSA-N
MW487.46 g/mol
LogP1.91
Rot. Bonds9

About 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 147498320) has the molecular formula C20H25F4N7O3 and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID147498320
Molecular FormulaC20H25F4N7O3
Molecular Weight487.46 g/mol
Exact Mass487.20
IUPAC Name3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCC/N=C(\N)N(C)C(O)CCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccc1F
InChIInChI=1S/C20H25F4N7O3/c1-3-27-19(26)31(2)15(32)7-4-11-8-12(5-6-13(11)21)29-18(33)16-17(25)30-14(9-28-16)34-10-20(22,23)24/h5-6,8-9,15,32H,3-4,7,10H2,1-2H3,(H2,25,30)(H2,26,27)(H,29,33)
InChIKeyFGXOATBLTJMGOF-UHFFFAOYSA-N
XLogP1.91
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-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-ethyl-4-fluorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 136542110
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172327
3-amino-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807354
N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
CID 123886971
N-[4-(2-methylpropanoylamino)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55606042
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 70235259
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981230
6-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 134010368
N-[3-[(4S,6R)-2-amino-6-(difluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 130434809
[(1S,2S)-2-[2,3-difluoro-5-[[3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-1-(fluoromethyl)cyclopropyl] N'-methylcarbamimidothioate
CID 126488128
[(2R,3S)-4,4,4-trifluoro-1-[2-fluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-3-hydroxy-2-methylbutan-2-yl] N'-methylcarbamimidothioate
CID 130434903

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 147498320) is 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is CC/N=C(\N)N(C)C(O)CCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccc1F.
What is the InChIKey of 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is FGXOATBLTJMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N7O3/c1-3-27-19(26)31(2)15(32)7-4-11-8-12(5-6-13(11)21)29-18(33)16-17(25)30-14(9-28-16)34-10-20(22,23)24/h5-6,8-9,15,32H,3-4,7,10H2,1-2H3,(H2,25,30)(H2,26,27)(H,29,33).
What are the key properties of 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[3-[(N'-ethylcarbamimidoyl)-methylamino]-3-hydroxypropyl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 147498320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).