2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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

C31H28ClF3N6O3S — CID 170771562

About 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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 170771562) has the molecular formula C31H28ClF3N6O3S and a molecular weight of 657.12 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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: 170771562
• Molecular Formula: C31H28ClF3N6O3S
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.16
• IUPAC Name: 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCOCC3CCO4)c12
• InChI: InChI=1S/C31H28ClF3N6O3S/c32-23-21(17-2-3-19(34)27-20(17)18(11-36)28(37)45-27)24(35)25-22-26(23)43-8-4-16-13-42-9-7-41(16)29(22)39-30(38-25)44-14-31-5-1-6-40(31)12-15(33)10-31/h2-3,15-16H,1,4-10,12-14,37H2/t15-,16?,31?/m1/s1
• InChIKey: DIUPVKHLNSQSQS-AAPWHXRHSA-N
• XLogP: 5.84
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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 170771562) is 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCOCC3CCO4)c12.

What is the InChIKey of 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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 DIUPVKHLNSQSQS-AAPWHXRHSA-N. The full InChI is InChI=1S/C31H28ClF3N6O3S/c32-23-21(17-2-3-19(34)27-20(17)18(11-36)28(37)45-27)24(35)25-22-26(23)43-8-4-16-13-42-9-7-41(16)29(22)39-30(38-25)44-14-31-5-1-6-40(31)12-15(33)10-31/h2-3,15-16H,1,4-10,12-14,37H2/t15-,16?,31?/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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 657.12 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[12-chloro-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,10-dioxa-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 170771562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).