2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C39H36F6N8O2S — CID 177217373

About 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177217373) has the molecular formula C39H36F6N8O2S and a molecular weight of 794.83 g/mol. Its IUPAC name is 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177217373
• Molecular Formula: C39H36F6N8O2S
• Molecular Weight: 794.83 g/mol
• Exact Mass: 794.26
• IUPAC Name: 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC(C1CCc3ccnc(N)c31)N2C1CC1.FC1CC2CCCN2C1
• InChI: InChI=1S/C32H24F5N7O2S.C7H12FN/c1-45-31-42-25-22-26(23(32(35,36)37)21(24(25)34)15-6-7-17(33)27-20(15)16(10-38)29(40)47-27)46-11-18(44(13-3-4-13)30(22)43-31)14-5-2-12-8-9-41-28(39)19(12)14;8-6-4-7-2-1-3-9(7)5-6/h6-9,13-14,18H,2-5,11,40H2,1H3,(H2,39,41);6-7H,1-5H2
• InChIKey: QFSHXEDQGIRCFF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.83
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177217373) is 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(c(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC(C1CCc3ccnc(N)c31)N2C1CC1.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QFSHXEDQGIRCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F5N7O2S.C7H12FN/c1-45-31-42-25-22-26(23(32(35,36)37)21(24(25)34)15-6-7-17(33)27-20(15)16(10-38)29(40)47-27)46-11-18(44(13-3-4-13)30(22)43-31)14-5-2-12-8-9-41-28(39)19(12)14;8-6-4-7-2-1-3-9(7)5-6/h6-9,13-14,18H,2-5,11,40H2,1H3,(H2,39,41);6-7H,1-5H2.

What are the key properties of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 794.83 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-13-cyclopropyl-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-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177217373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).