2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H29ClF5N7O3S — CID 170771478

About 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170771478) has the molecular formula C33H29ClF5N7O3S and a molecular weight of 734.15 g/mol. Its IUPAC name is 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]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-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170771478
• Molecular Formula: C33H29ClF5N7O3S
• Molecular Weight: 734.15 g/mol
• Exact Mass: 733.17
• IUPAC Name: 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1C(=O)C2COc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N2CCC1C(F)F
• InChI: InChI=1S/C33H29ClF5N7O3S/c1-44-18(28(38)39)5-8-46-19(31(44)47)12-48-26-22-25(42-32(43-30(22)46)49-13-33-6-2-7-45(33)11-14(35)9-33)24(37)21(23(26)34)15-3-4-17(36)27-20(15)16(10-40)29(41)50-27/h3-4,14,18-19,28H,2,5-9,11-13,41H2,1H3/t14-,18?,19?,33+/m1/s1
• InChIKey: UKYDKESOOFPANP-CUMHBVSKSA-N
• XLogP: 5.92
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]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-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170771478) is 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]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-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]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-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1C(=O)C2COc3c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N2CCC1C(F)F.

What is the InChIKey of 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is UKYDKESOOFPANP-CUMHBVSKSA-N. The full InChI is InChI=1S/C33H29ClF5N7O3S/c1-44-18(28(38)39)5-8-46-19(31(44)47)12-48-26-22-25(42-32(43-30(22)46)49-13-33-6-2-7-45(33)11-14(35)9-33)24(37)21(23(26)34)15-3-4-17(36)27-20(15)16(10-40)29(41)50-27/h3-4,14,18-19,28H,2,5-9,11-13,41H2,1H3/t14-,18?,19?,33+/m1/s1.

What are the key properties of 2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[12-chloro-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 734.15 g/mol, XLogP of 5.92, 5 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-5-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-oxo-10-oxa-2,6,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170771478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).