2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H28ClF5N6O2S — CID 175614539

About 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614539) has the molecular formula C32H28ClF5N6O2S and a molecular weight of 691.13 g/mol. Its IUPAC name is 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614539
• Molecular Formula: C32H28ClF5N6O2S
• Molecular Weight: 691.13 g/mol
• Exact Mass: 690.16
• IUPAC Name: 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(C(F)F)C3CCO4)c12
• InChI: InChI=1S/C32H28ClF5N6O2S/c33-23-21(16-2-3-18(35)27-20(16)17(11-39)29(40)47-27)24(36)25-22-26(23)45-9-5-19-15(28(37)38)4-8-44(19)30(22)42-31(41-25)46-13-32-6-1-7-43(32)12-14(34)10-32/h2-3,14-15,19,28H,1,4-10,12-13,40H2/t14-,15?,19?,32+/m1/s1
• InChIKey: RHQBIWQIROFCLH-VUWFPNLTSA-N
• XLogP: 7.09
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.13
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614539) is 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]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(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCC(C(F)F)C3CCO4)c12.

What is the InChIKey of 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is RHQBIWQIROFCLH-VUWFPNLTSA-N. The full InChI is InChI=1S/C32H28ClF5N6O2S/c33-23-21(16-2-3-18(35)27-20(16)17(11-39)29(40)47-27)24(36)25-22-26(23)45-9-5-19-15(28(37)38)4-8-44(19)30(22)42-31(41-25)46-13-32-6-1-7-43(32)12-14(34)10-32/h2-3,14-15,19,28H,1,4-10,12-13,40H2/t14-,15?,19?,32+/m1/s1.

What are the key properties of 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 691.13 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[11-chloro-5-(difluoromethyl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).