2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32ClF5N6O2S — CID 175614740

About 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175614740) has the molecular formula C34H32ClF5N6O2S and a molecular weight of 719.18 g/mol. Its IUPAC name is 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175614740
• Molecular Formula: C34H32ClF5N6O2S
• Molecular Weight: 719.18 g/mol
• Exact Mass: 718.19
• IUPAC Name: 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC(C(F)F)CC3CCO4)c12
• InChI: InChI=1S/C34H32ClF5N6O2S/c35-25-23(19-4-5-21(37)29-22(19)20(13-41)31(42)49-29)26(38)27-24-28(25)47-10-6-18-11-16(30(39)40)3-1-9-46(18)32(24)44-33(43-27)48-15-34-7-2-8-45(34)14-17(36)12-34/h4-5,16-18,30H,1-3,6-12,14-15,42H2/t16?,17-,18?,34?/m1/s1
• InChIKey: MOOBFVMNCCPKDP-FHRGFIHJSA-N
• XLogP: 7.87
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.18
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175614740) is 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)c4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3CCCC(C(F)F)CC3CCO4)c12.

What is the InChIKey of 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MOOBFVMNCCPKDP-FHRGFIHJSA-N. The full InChI is InChI=1S/C34H32ClF5N6O2S/c35-25-23(19-4-5-21(37)29-22(19)20(13-41)31(42)49-29)26(38)27-24-28(25)47-10-6-18-11-16(30(39)40)3-1-9-46(18)32(24)44-33(43-27)48-15-34-7-2-8-45(34)14-17(36)12-34/h4-5,16-18,30H,1-3,6-12,14-15,42H2/t16?,17-,18?,34?/m1/s1.

What are the key properties of 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 719.18 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-chloro-6-(difluoromethyl)-15-fluoro-18-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,17,19-triazatetracyclo[10.7.1.02,8.016,20]icosa-1(19),12,14,16(20),17-pentaen-14-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).