N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide

C38H46F2N12O3S — CID 176946545

About N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide

N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide (PubChem CID 176946545) has the molecular formula C38H46F2N12O3S and a molecular weight of 788.93 g/mol. Its IUPAC name is N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide
• PubChem CID: 176946545
• Molecular Formula: C38H46F2N12O3S
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.35
• IUPAC Name: N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide
• SMILES: COCCN(C(=O)n1cc(C(F)F)nn1)C1C2CCC1CN(c1cc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n1)C2
• InChI: InChI=1S/C38H46F2N12O3S/c1-21-17-43-11-12-50(21)36-44-26(32-24-5-3-9-38(33(24)47-55-32)10-4-6-28-30(38)25(16-41)35(42)56-28)15-29(45-36)49-18-22-7-8-23(19-49)31(22)51(13-14-54-2)37(53)52-20-27(34(39)40)46-48-52/h15,20-23,31,34,43H,3-14,17-19,42H2,1-2H3/t21-,22?,23?,31?,38-/m0/s1
• InChIKey: NDZYFKKSKPPJGK-OLUACPHDSA-N
• XLogP: 4.76
• TPSA: 180.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide?

The IUPAC name of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide (CID 176946545) is N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide.

What is the SMILES notation for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide?

The canonical SMILES for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide is COCCN(C(=O)n1cc(C(F)F)nn1)C1C2CCC1CN(c1cc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCNC[C@@H]3C)n1)C2.

What is the InChIKey of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide?

The InChIKey is NDZYFKKSKPPJGK-OLUACPHDSA-N. The full InChI is InChI=1S/C38H46F2N12O3S/c1-21-17-43-11-12-50(21)36-44-26(32-24-5-3-9-38(33(24)47-55-32)10-4-6-28-30(38)25(16-41)35(42)56-28)15-29(45-36)49-18-22-7-8-23(19-49)31(22)51(13-14-54-2)37(53)52-20-27(34(39)40)46-48-52/h15,20-23,31,34,43H,3-14,17-19,42H2,1-2H3/t21-,22?,23?,31?,38-/m0/s1.

What are the key properties of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide?

N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide has a molecular weight of 788.93 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-4-(difluoromethyl)-N-(2-methoxyethyl)triazole-1-carboxamide is sourced from PubChem (CID 176946545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).