(7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H39F2N9OS — CID 178105949

About (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105949) has the molecular formula C32H39F2N9OS and a molecular weight of 635.79 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105949
• Molecular Formula: C32H39F2N9OS
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.30
• IUPAC Name: (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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)N1CCN2CCN(CC(F)F)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc1c32
• InChI: InChI=1S/C32H39F2N9OS/c1-18(21-7-5-11-40(21)2)43-15-14-41-12-13-42(17-23(33)34)30-26(41)31(43)38-29(37-30)25-19-6-3-9-32(27(19)44-39-25)10-4-8-22-24(32)20(16-35)28(36)45-22/h18,21,23H,3-15,17,36H2,1-2H3/t18-,21-,32-/m0/s1
• InChIKey: GIGXTZCJFVKJPC-KHZGNEAMSA-N
• XLogP: 4.80
• TPSA: 114.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105949) is (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-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)N1CCN2CCN(CC(F)F)c3nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc1c32.

What is the InChIKey of (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is GIGXTZCJFVKJPC-KHZGNEAMSA-N. The full InChI is InChI=1S/C32H39F2N9OS/c1-18(21-7-5-11-40(21)2)43-15-14-41-12-13-42(17-23(33)34)30-26(41)31(43)38-29(37-30)25-19-6-3-9-32(27(19)44-39-25)10-4-8-22-24(32)20(16-35)28(36)45-22/h18,21,23H,3-15,17,36H2,1-2H3/t18-,21-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 635.79 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-(2,2-difluoroethyl)-10-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-1,4,6,8,10-pentazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).