3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C53H43F4N19O2 — CID 145300822

IUPAC3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccn3ncnc(N)c23)cc1)c1ccc(F)c(F)c1.[H]/N=C(\N)c1nc(-c2ccc(CNc3ncc(C#N)nc3C(=O)NC(C)c3ccc(F)c(F)c3)cc2)cnc1N
InChIInChI=1S/C27H21F2N9O.C26H22F2N10O/c1-15(18-6-7-21(28)22(29)10-18)36-27(39)23-26(33-13-19(11-30)37-23)32-12-16-2-4-17(5-3-16)20-8-9-38-24(20)25(31)34-14-35-38;1-13(16-6-7-18(27)19(28)8-16)36-26(39)22-25(35-11-17(9-29)37-22)34-10-14-2-4-15(5-3-14)20-12-33-24(32)21(38-20)23(30)31/h2-10,13-15H,12H2,1H3,(H,32,33)(H,36,39)(H2,31,34,35);2-8,11-13H,10H2,1H3,(H3,30,31)(H2,32,33)(H,34,35)(H,36,39)
InChIKeyZSAXIEIZADXPKE-UHFFFAOYSA-N
MW1054.05 g/mol
LogP7.07
Rot. Bonds15

About 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 145300822) has the molecular formula C53H43F4N19O2 and a molecular weight of 1054.05 g/mol. Its IUPAC name is 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID145300822
Molecular FormulaC53H43F4N19O2
Molecular Weight1054.05 g/mol
Exact Mass1053.38
IUPAC Name3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccn3ncnc(N)c23)cc1)c1ccc(F)c(F)c1.[H]/N=C(\N)c1nc(-c2ccc(CNc3ncc(C#N)nc3C(=O)NC(C)c3ccc(F)c(F)c3)cc2)cnc1N
InChIInChI=1S/C27H21F2N9O.C26H22F2N10O/c1-15(18-6-7-21(28)22(29)10-18)36-27(39)23-26(33-13-19(11-30)37-23)32-12-16-2-4-17(5-3-16)20-8-9-38-24(20)25(31)34-14-35-38;1-13(16-6-7-18(27)19(28)8-16)36-26(39)22-25(35-11-17(9-29)37-22)34-10-14-2-4-15(5-3-14)20-12-33-24(32)21(38-20)23(30)31/h2-10,13-15H,12H2,1H3,(H,32,33)(H,36,39)(H2,31,34,35);2-8,11-13H,10H2,1H3,(H3,30,31)(H2,32,33)(H,34,35)(H,36,39)
InChIKeyZSAXIEIZADXPKE-UHFFFAOYSA-N
XLogP7.07
TPSA339.28 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001054.05
LogP ≤ 57.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 145300822) is 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2ccn3ncnc(N)c23)cc1)c1ccc(F)c(F)c1.[H]/N=C(\N)c1nc(-c2ccc(CNc3ncc(C#N)nc3C(=O)NC(C)c3ccc(F)c(F)c3)cc2)cnc1N.
What is the InChIKey of 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is ZSAXIEIZADXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9O.C26H22F2N10O/c1-15(18-6-7-21(28)22(29)10-18)36-27(39)23-26(33-13-19(11-30)37-23)32-12-16-2-4-17(5-3-16)20-8-9-38-24(20)25(31)34-14-35-38;1-13(16-6-7-18(27)19(28)8-16)36-26(39)22-25(35-11-17(9-29)37-22)34-10-14-2-4-15(5-3-14)20-12-33-24(32)21(38-20)23(30)31/h2-10,13-15H,12H2,1H3,(H,32,33)(H,36,39)(H2,31,34,35);2-8,11-13H,10H2,1H3,(H3,30,31)(H2,32,33)(H,34,35)(H,36,39).
What are the key properties of 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 1054.05 g/mol, XLogP of 7.07, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-amino-6-carbamimidoylpyrazin-2-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;3-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145300822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).