2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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

C32H26F5N7O2S — CID 176663916

About 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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 176663916) has the molecular formula C32H26F5N7O2S and a molecular weight of 667.66 g/mol. Its IUPAC name is 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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: 176663916
• Molecular Formula: C32H26F5N7O2S
• Molecular Weight: 667.66 g/mol
• Exact Mass: 667.18
• IUPAC Name: 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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: CCCN1c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c(c23)OCC1C1CCc2ccnc(N)c21
• InChI: InChI=1S/C32H26F5N7O2S/c1-3-10-44-18(14-5-4-13-8-9-41-28(39)19(13)14)12-46-26-22-25(42-31(45-2)43-30(22)44)24(34)21(23(26)32(35,36)37)15-6-7-17(33)27-20(15)16(11-38)29(40)47-27/h6-9,14,18H,3-5,10,12,40H2,1-2H3,(H2,39,41)
• InChIKey: CQYKDLPCQBEIFU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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 176663916) is 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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 CCCN1c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c(c23)OCC1C1CCc2ccnc(N)c21.

What is the InChIKey of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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 CQYKDLPCQBEIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N7O2S/c1-3-10-44-18(14-5-4-13-8-9-41-28(39)19(13)14)12-46-26-22-25(42-31(45-2)43-30(22)44)24(34)21(23(26)32(35,36)37)15-6-7-17(33)27-20(15)16(11-38)29(40)47-27/h6-9,14,18H,3-5,10,12,40H2,1-2H3,(H2,39,41).

What are the key properties of 2-amino-4-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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-[12-(1-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)-6-fluoro-3-methoxy-13-propyl-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 667.66 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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)-6-fluoro-3-methoxy-13-propyl-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 176663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).