2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H28ClF3N6O3S — CID 175615016

About 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175615016) has the molecular formula C31H28ClF3N6O3S and a molecular weight of 657.12 g/mol. Its IUPAC name is 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175615016
• Molecular Formula: C31H28ClF3N6O3S
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.16
• IUPAC Name: 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)NC3COCC3CO4)c12
• InChI: InChI=1S/C31H28ClF3N6O3S/c32-23-21(16-2-3-18(34)27-20(16)17(9-36)28(37)45-27)24(35)25-22-26(23)44-12-14-11-42-13-19(14)38-29(22)40-30(39-25)43-7-5-31-4-1-6-41(31)10-15(33)8-31/h2-3,14-15,19H,1,4-8,10-13,37H2,(H,38,39,40)/t14?,15-,19?,31-/m1/s1
• InChIKey: QCSPEJJTHVXZMZ-QVHACAHBSA-N
• XLogP: 6.06
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175615016) is 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)NC3COCC3CO4)c12.

What is the InChIKey of 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is QCSPEJJTHVXZMZ-QVHACAHBSA-N. The full InChI is InChI=1S/C31H28ClF3N6O3S/c32-23-21(16-2-3-18(34)27-20(16)17(9-36)28(37)45-27)24(35)25-22-26(23)44-12-14-11-42-13-19(14)38-29(22)40-30(39-25)43-7-5-31-4-1-6-41(31)10-15(33)8-31/h2-3,14-15,19H,1,4-8,10-13,37H2,(H,38,39,40)/t14?,15-,19?,31-/m1/s1.

What are the key properties of 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 657.12 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[11-chloro-13-fluoro-16-[2-[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175615016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).