2-amino-4-[13-[(2-amino-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

C37H32F6N8O2S — CID 176663763

About 2-amino-4-[13-[(2-amino-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-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 176663763) has the molecular formula C37H32F6N8O2S and a molecular weight of 766.77 g/mol. Its IUPAC name is 2-amino-4-[13-[(2-amino-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-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: 176663763
• Molecular Formula: C37H32F6N8O2S
• Molecular Weight: 766.77 g/mol
• Exact Mass: 766.23
• IUPAC Name: 2-amino-4-[13-[(2-amino-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(Cc3cccnc3N)CCO4)c12
• InChI: InChI=1S/C37H32F6N8O2S/c38-14-19-5-10-50(11-6-19)17-36(7-8-36)18-53-35-48-29-26-30(52-13-12-51(34(26)49-35)16-20-2-1-9-47-32(20)45)27(37(41,42)43)25(28(29)40)21-3-4-23(39)31-24(21)22(15-44)33(46)54-31/h1-4,9,14H,5-8,10-13,16-18,46H2,(H2,45,47)
• InChIKey: JDCNRAJSRQZSRC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.77
LogP ≤ 5	7.75
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-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-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 176663763) is 2-amino-4-[13-[(2-amino-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-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-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(Cc3cccnc3N)CCO4)c12.

What is the InChIKey of 2-amino-4-[13-[(2-amino-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 JDCNRAJSRQZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F6N8O2S/c38-14-19-5-10-50(11-6-19)17-36(7-8-36)18-53-35-48-29-26-30(52-13-12-51(34(26)49-35)16-20-2-1-9-47-32(20)45)27(37(41,42)43)25(28(29)40)21-3-4-23(39)31-24(21)22(15-44)33(46)54-31/h1-4,9,14H,5-8,10-13,16-18,46H2,(H2,45,47).

What are the key properties of 2-amino-4-[13-[(2-amino-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-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 766.77 g/mol, XLogP of 7.75, 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-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 176663763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).