6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

C33H36F7N7O — CID 176883401

About 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 176883401) has the molecular formula C33H36F7N7O and a molecular weight of 679.69 g/mol. Its IUPAC name is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• PubChem CID: 176883401
• Molecular Formula: C33H36F7N7O
• Molecular Weight: 679.69 g/mol
• Exact Mass: 679.29
• IUPAC Name: 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• SMILES: CCN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(C#N)c(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
• InChI: InChI=1S/C33H36F7N7O/c1-4-46-8-7-21(29(36)37)32(3,14-46)15-48-31-44-28-19(30(45-31)47-12-17-5-6-18(13-47)43-17)10-22(34)25(27(28)35)24-20(11-41)23(42)9-16(2)26(24)33(38,39)40/h9-10,17-18,21,29,43H,4-8,12-15,42H2,1-3H3/t17-,18+,21-,32+/m1/s1
• InChIKey: RQYOBDDXNJDWTJ-BBMQOCEBSA-N
• XLogP: 6.29
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (CID 176883401) is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is CCN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(C#N)c(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1.

What is the InChIKey of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The InChIKey is RQYOBDDXNJDWTJ-BBMQOCEBSA-N. The full InChI is InChI=1S/C33H36F7N7O/c1-4-46-8-7-21(29(36)37)32(3,14-46)15-48-31-44-28-19(30(45-31)47-12-17-5-6-18(13-47)43-17)10-22(34)25(27(28)35)24-20(11-41)23(42)9-16(2)26(24)33(38,39)40/h9-10,17-18,21,29,43H,4-8,12-15,42H2,1-3H3/t17-,18+,21-,32+/m1/s1.

What are the key properties of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 679.69 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176883401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).