2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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

C38H33F7N8O2S — CID 176663974

About 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 (PubChem CID 176663974) has the molecular formula C38H33F7N8O2S and a molecular weight of 798.79 g/mol. Its IUPAC name is 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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.

Molecular Properties

• Compound Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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
• PubChem CID: 176663974
• Molecular Formula: C38H33F7N8O2S
• Molecular Weight: 798.79 g/mol
• Exact Mass: 798.23
• IUPAC Name: 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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
• SMILES: C[C@H](c1cc(F)cnc1N)N1CCOc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OCC4(CN5CCC(=CF)CC5)CC4)nc1c23
• InChI: InChI=1S/C38H33F7N8O2S/c1-18(22-12-20(40)15-49-33(22)47)53-10-11-54-31-27-30(50-36(51-35(27)53)55-17-37(6-7-37)16-52-8-4-19(13-39)5-9-52)29(42)26(28(31)38(43,44)45)21-2-3-24(41)32-25(21)23(14-46)34(48)56-32/h2-3,12-13,15,18H,4-11,16-17,48H2,1H3,(H2,47,49)/t18-/m1/s1
• InChIKey: HBMSFIZVUGGDBD-GOSISDBHSA-N
• XLogP: 8.45
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.79
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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?

The IUPAC name of 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 (CID 176663974) is 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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.

What is the SMILES notation for 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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?

The canonical SMILES for 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 is C[C@H](c1cc(F)cnc1N)N1CCOc2c(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c3nc(OCC4(CN5CCC(=CF)CC5)CC4)nc1c23.

What is the InChIKey of 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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?

The InChIKey is HBMSFIZVUGGDBD-GOSISDBHSA-N. The full InChI is InChI=1S/C38H33F7N8O2S/c1-18(22-12-20(40)15-49-33(22)47)53-10-11-54-31-27-30(50-36(51-35(27)53)55-17-37(6-7-37)16-52-8-4-19(13-39)5-9-52)29(42)26(28(31)38(43,44)45)21-2-3-24(41)32-25(21)23(14-46)34(48)56-32/h2-3,12-13,15,18H,4-11,16-17,48H2,1H3,(H2,47,49)/t18-/m1/s1.

What are the key properties of 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 has a molecular weight of 798.79 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[(1R)-1-(2-amino-5-fluoro-3-pyridinyl)ethyl]-6-fluoro-3-[[1-[[4-(fluoromethylidene)piperidin-1-yl]methyl]cyclopropyl]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 is sourced from PubChem (CID 176663974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).