4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate

C42H37F3N12O4S2 — CID 158557427

About 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate

4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate (PubChem CID 158557427) has the molecular formula C42H37F3N12O4S2 and a molecular weight of 894.97 g/mol. Its IUPAC name is 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate
• PubChem CID: 158557427
• Molecular Formula: C42H37F3N12O4S2
• Molecular Weight: 894.97 g/mol
• Exact Mass: 894.25
• IUPAC Name: 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate
• SMILES: Cc1nc(-c2cccc(N=C=O)c2)cs1.Cc1nc(-c2cccc(NC(=O)N3CCc4c(cnc5[nH]ncc45)C3)c2)cs1.O=C([O-])C(F)(F)F.c1nc2[nH]ncc2c2c1C[NH2+]CC2
• InChI: InChI=1S/C20H18N6OS.C11H8N2OS.C9H10N4.C2HF3O2/c1-12-23-18(11-28-12)13-3-2-4-15(7-13)24-20(27)26-6-5-16-14(10-26)8-21-19-17(16)9-22-25-19;1-8-13-11(6-15-8)9-3-2-4-10(5-9)12-7-14;1-2-10-3-6-4-11-9-8(7(1)6)5-12-13-9;3-2(4,5)1(6)7/h2-4,7-9,11H,5-6,10H2,1H3,(H,24,27)(H,21,22,25);2-6H,1H3;4-5,10H,1-3H2,(H,11,12,13);(H,6,7)
• InChIKey: DILHFWHQOSSELK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 227.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate?

The IUPAC name of 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate (CID 158557427) is 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate?

The canonical SMILES for 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate is Cc1nc(-c2cccc(N=C=O)c2)cs1.Cc1nc(-c2cccc(NC(=O)N3CCc4c(cnc5[nH]ncc45)C3)c2)cs1.O=C([O-])C(F)(F)F.c1nc2[nH]ncc2c2c1C[NH2+]CC2.

What is the InChIKey of 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate?

The InChIKey is DILHFWHQOSSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS.C11H8N2OS.C9H10N4.C2HF3O2/c1-12-23-18(11-28-12)13-3-2-4-15(7-13)24-20(27)26-6-5-16-14(10-26)8-21-19-17(16)9-22-25-19;1-8-13-11(6-15-8)9-3-2-4-10(5-9)12-7-14;1-2-10-3-6-4-11-9-8(7(1)6)5-12-13-9;3-2(4,5)1(6)7/h2-4,7-9,11H,5-6,10H2,1H3,(H,24,27)(H,21,22,25);2-6H,1H3;4-5,10H,1-3H2,(H,11,12,13);(H,6,7).

What are the key properties of 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate?

4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate has a molecular weight of 894.97 g/mol, XLogP of 5.94, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-isocyanatophenyl)-2-methyl-1,3-thiazole;N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-7-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158557427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).