2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole

C35H34F5N9O3S — CID 176664158

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole (PubChem CID 176664158) has the molecular formula C35H34F5N9O3S and a molecular weight of 755.77 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
• PubChem CID: 176664158
• Molecular Formula: C35H34F5N9O3S
• Molecular Weight: 755.77 g/mol
• Exact Mass: 755.24
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
• SMILES: CON1CC2CCCN2C1.COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
• InChI: InChI=1S/C28H20F5N7O2S.C7H14N2O/c1-11(12-4-3-7-37-24(12)35)40-8-9-42-22-18-21(38-27(41-2)39-26(18)40)20(30)17(19(22)28(31,32)33)13-5-6-15(29)23-16(13)14(10-34)25(36)43-23;1-10-9-5-7-3-2-4-8(7)6-9/h3-7,11H,8-9,36H2,1-2H3,(H2,35,37);7H,2-6H2,1H3
• InChIKey: NGAWOWOZYGHVJL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 151.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.77
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole?

The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole (CID 176664158) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole.

What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole?

The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole is CON1CC2CCCN2C1.COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole?

The InChIKey is NGAWOWOZYGHVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N7O2S.C7H14N2O/c1-11(12-4-3-7-37-24(12)35)40-8-9-42-22-18-21(38-27(41-2)39-26(18)40)20(30)17(19(22)28(31,32)33)13-5-6-15(29)23-16(13)14(10-34)25(36)43-23;1-10-9-5-7-3-2-4-8(7)6-9/h3-7,11H,8-9,36H2,1-2H3,(H2,35,37);7H,2-6H2,1H3.

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole?

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole has a molecular weight of 755.77 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole is sourced from PubChem (CID 176664158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).