2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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

C37H31F7N8O2S — CID 177217196

About 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 177217196) has the molecular formula C37H31F7N8O2S and a molecular weight of 784.76 g/mol. Its IUPAC name is 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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: 177217196
• Molecular Formula: C37H31F7N8O2S
• Molecular Weight: 784.76 g/mol
• Exact Mass: 784.22
• IUPAC Name: 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC6(CN7CCC(=CF)CC7)CC6)nc5c3F)N(Cc3cc(F)cnc3N)CCO4)c12
• InChI: InChI=1S/C37H31F7N8O2S/c38-12-18-3-7-51(8-4-18)16-36(5-6-36)17-54-35-49-29-26-30(53-10-9-52(34(26)50-35)15-19-11-20(39)14-48-32(19)46)27(37(42,43)44)25(28(29)41)21-1-2-23(40)31-24(21)22(13-45)33(47)55-31/h1-2,11-12,14H,3-10,15-17,47H2,(H2,46,48)
• InChIKey: SFGCYXJJIPGMHL-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.76
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 177217196) is 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)c4c5c(nc(OCC6(CN7CCC(=CF)CC7)CC6)nc5c3F)N(Cc3cc(F)cnc3N)CCO4)c12.

What is the InChIKey of 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 SFGCYXJJIPGMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F7N8O2S/c38-12-18-3-7-51(8-4-18)16-36(5-6-36)17-54-35-49-29-26-30(53-10-9-52(34(26)50-35)15-19-11-20(39)14-48-32(19)46)27(37(42,43)44)25(28(29)41)21-1-2-23(40)31-24(21)22(13-45)33(47)55-31/h1-2,11-12,14H,3-10,15-17,47H2,(H2,46,48).

What are the key properties of 2-amino-4-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 784.76 g/mol, XLogP of 7.89, 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-[(2-amino-5-fluoro-3-pyridinyl)methyl]-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 177217196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).