2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H29ClF4N6O3S — CID 175612926

About 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175612926) has the molecular formula C32H29ClF4N6O3S and a molecular weight of 689.14 g/mol. Its IUPAC name is 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175612926
• Molecular Formula: C32H29ClF4N6O3S
• Molecular Weight: 689.14 g/mol
• Exact Mass: 688.16
• IUPAC Name: 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2CC(OC(F)F)CN32)C1
• InChI: InChI=1S/C32H29ClF4N6O3S/c1-14-8-32(5-2-6-42(32)10-14)13-45-31-40-25-22-26(44-12-15-7-16(46-30(36)37)11-43(15)29(22)41-31)23(33)21(24(25)35)17-3-4-19(34)27-20(17)18(9-38)28(39)47-27/h3-4,14-16,30H,2,5-8,10-13,39H2,1H3/t14-,15?,16?,32+/m1/s1
• InChIKey: CDTBXENUDYQVQY-PRJQCLEPSA-N
• XLogP: 6.73
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.14
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175612926) is 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n2)OCC2CC(OC(F)F)CN32)C1.

What is the InChIKey of 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CDTBXENUDYQVQY-PRJQCLEPSA-N. The full InChI is InChI=1S/C32H29ClF4N6O3S/c1-14-8-32(5-2-6-42(32)10-14)13-45-31-40-25-22-26(44-12-15-7-16(46-30(36)37)11-43(15)29(22)41-31)23(33)21(24(25)35)17-3-4-19(34)27-20(17)18(9-38)28(39)47-27/h3-4,14-16,30H,2,5-8,10-13,39H2,1H3/t14-,15?,16?,32+/m1/s1.

What are the key properties of 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 689.14 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[10-chloro-4-(difluoromethoxy)-12-fluoro-15-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-11-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175612926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).