(7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H35F2N9O2S — CID 178107396

About (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107396) has the molecular formula C31H35F2N9O2S and a molecular weight of 635.75 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178107396
• Molecular Formula: C31H35F2N9O2S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.26
• IUPAC Name: (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc31)N(C)[C@@H](C(F)F)CO2
• InChI: InChI=1S/C31H35F2N9O2S/c1-15(18-8-6-12-40(18)2)42-29-21-28(41(3)19(25(32)33)14-43-30(21)38-42)36-27(37-29)23-16-7-4-10-31(24(16)44-39-23)11-5-9-20-22(31)17(13-34)26(35)45-20/h15,18-19,25H,4-12,14,35H2,1-3H3/t15-,18-,19+,31-/m0/s1
• InChIKey: IDLAQTBGMBXZNK-USGDFWCJSA-N
• XLogP: 5.07
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107396) is (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc31)N(C)[C@@H](C(F)F)CO2.

What is the InChIKey of (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is IDLAQTBGMBXZNK-USGDFWCJSA-N. The full InChI is InChI=1S/C31H35F2N9O2S/c1-15(18-8-6-12-40(18)2)42-29-21-28(41(3)19(25(32)33)14-43-30(21)38-42)36-27(37-29)23-16-7-4-10-31(24(16)44-39-23)11-5-9-20-22(31)17(13-34)26(35)45-20/h15,18-19,25H,4-12,14,35H2,1-3H3/t15-,18-,19+,31-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 635.75 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(10S)-10-(difluoromethyl)-9-methyl-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).