(4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile

C35H31F3N8OS — CID 176919711

About (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile

(4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile (PubChem CID 176919711) has the molecular formula C35H31F3N8OS and a molecular weight of 668.75 g/mol. Its IUPAC name is (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile.

Molecular Properties

• Compound Name: (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile
• PubChem CID: 176919711
• Molecular Formula: C35H31F3N8OS
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.23
• IUPAC Name: (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C#N)c1c24)N3
• InChI: InChI=1S/C35H31F3N8OS/c1-16-9-24-23-6-3-18(42-23)14-46(24)33-28-25(16)20(11-39)26(19-4-5-22(37)31-27(19)21(12-40)32(41)48-31)29(38)30(28)43-34(44-33)47-15-35-7-2-8-45(35)13-17(36)10-35/h4-5,17-18,23-24,42H,1-3,6-10,13-15,41H2/t17-,18-,23+,24-,35?/m1/s1
• InChIKey: YBINDZKWNBDPQK-XSMWMOLCSA-N
• XLogP: 5.80
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The IUPAC name of (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile (CID 176919711) is (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile.

What is the SMILES notation for (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The canonical SMILES for (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OCC45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C#N)c1c24)N3.

What is the InChIKey of (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

The InChIKey is YBINDZKWNBDPQK-XSMWMOLCSA-N. The full InChI is InChI=1S/C35H31F3N8OS/c1-16-9-24-23-6-3-18(42-23)14-46(24)33-28-25(16)20(11-39)26(19-4-5-22(37)31-27(19)21(12-40)32(41)48-31)29(38)30(28)43-34(44-33)47-15-35-7-2-8-45(35)13-17(36)10-35/h4-5,17-18,23-24,42H,1-3,6-10,13-15,41H2/t17-,18-,23+,24-,35?/m1/s1.

What are the key properties of (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile?

(4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile has a molecular weight of 668.75 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8R)-13-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-12-carbonitrile is sourced from PubChem (CID 176919711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).