2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

C32H28ClF3N8OS — CID 176919588

About 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile

2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (PubChem CID 176919588) has the molecular formula C32H28ClF3N8OS and a molecular weight of 665.15 g/mol. Its IUPAC name is 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 176919588
• Molecular Formula: C32H28ClF3N8OS
• Molecular Weight: 665.15 g/mol
• Exact Mass: 664.17
• IUPAC Name: 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
• SMILES: C=C1C[C@@]23CN[C@@H](CN2c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ncc(F)c6sc(N)c(C#N)c56)c(Cl)c1c24)C3
• InChI: InChI=1S/C32H28ClF3N8OS/c1-14-5-32-7-16(40-12-32)11-44(32)29-21-19(14)23(33)22(25-20-17(8-37)28(38)46-27(20)18(35)9-39-25)24(36)26(21)41-30(42-29)45-13-31-3-2-4-43(31)10-15(34)6-31/h9,15-16,40H,1-7,10-13,38H2/t15-,16-,31+,32-/m1/s1
• InChIKey: QGXLGVOIXONPIJ-NFOXOCFQSA-N
• XLogP: 5.58
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.15
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile (CID 176919588) is 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is C=C1C[C@@]23CN[C@@H](CN2c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ncc(F)c6sc(N)c(C#N)c56)c(Cl)c1c24)C3.

What is the InChIKey of 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

The InChIKey is QGXLGVOIXONPIJ-NFOXOCFQSA-N. The full InChI is InChI=1S/C32H28ClF3N8OS/c1-14-5-32-7-16(40-12-32)11-44(32)29-21-19(14)23(33)22(25-20-17(8-37)28(38)46-27(20)18(35)9-39-25)24(36)26(21)41-30(42-29)45-13-31-3-2-4-43(31)10-15(34)6-31/h9,15-16,40H,1-7,10-13,38H2/t15-,16-,31+,32-/m1/s1.

What are the key properties of 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile?

2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile has a molecular weight of 665.15 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(4R,7R)-11-chloro-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazapentacyclo[8.7.1.14,7.02,7.014,18]nonadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176919588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).