2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H32ClF2N7O2S — CID 170771840

About 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170771840) has the molecular formula C32H32ClF2N7O2S and a molecular weight of 652.17 g/mol. Its IUPAC name is 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170771840
• Molecular Formula: C32H32ClF2N7O2S
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.20
• IUPAC Name: 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(N)CCC3CCO4)c12
• InChI: InChI=1S/C32H32ClF2N7O2S/c33-24-22(18-5-6-20(34)28-21(18)19(13-36)29(38)45-28)25(35)26-23-27(24)43-12-7-17-4-3-16(37)14-42(17)30(23)40-31(39-26)44-15-32-8-1-10-41(32)11-2-9-32/h5-6,16-17H,1-4,7-12,14-15,37-38H2
• InChIKey: NBGXZRWZHMLJEO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 126.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170771840) is 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(N)CCC3CCO4)c12.

What is the InChIKey of 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NBGXZRWZHMLJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O2S/c33-24-22(18-5-6-20(34)28-21(18)19(13-36)29(38)45-28)25(35)26-23-27(24)43-12-7-17-4-3-16(37)14-42(17)30(23)40-31(39-26)44-15-32-8-1-10-41(32)11-2-9-32/h5-6,16-17H,1-4,7-12,14-15,37-38H2.

What are the key properties of 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 652.17 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170771840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).