6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

C36H36F9N7O — CID 176919781

About 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 176919781) has the molecular formula C36H36F9N7O and a molecular weight of 753.71 g/mol. Its IUPAC name is 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• PubChem CID: 176919781
• Molecular Formula: C36H36F9N7O
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.28
• IUPAC Name: 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@]4(C)CN(C)CC[C@@H]4C(F)F)nc4c(F)c(-c5c(C#N)c(N)cc(C)c5C(F)(F)F)c(C(F)(F)F)c1c24)N3
• InChI: InChI=1S/C36H36F9N7O/c1-15-10-22-21-6-5-17(48-21)12-52(22)32-26-23(15)28(36(43,44)45)25(24-18(11-46)20(47)9-16(2)27(24)35(40,41)42)29(37)30(26)49-33(50-32)53-14-34(3)13-51(4)8-7-19(34)31(38)39/h9,17,19,21-22,31,48H,1,5-8,10,12-14,47H2,2-4H3/t17-,19-,21+,22-,34+/m1/s1
• InChIKey: SGMQPKRIYUBFOH-NTVWYEQNSA-N
• XLogP: 7.56
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	7.56
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-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (CID 176919781) is 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@]4(C)CN(C)CC[C@@H]4C(F)F)nc4c(F)c(-c5c(C#N)c(N)cc(C)c5C(F)(F)F)c(C(F)(F)F)c1c24)N3.

What is the InChIKey of 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The InChIKey is SGMQPKRIYUBFOH-NTVWYEQNSA-N. The full InChI is InChI=1S/C36H36F9N7O/c1-15-10-22-21-6-5-17(48-21)12-52(22)32-26-23(15)28(36(43,44)45)25(24-18(11-46)20(47)9-16(2)27(24)35(40,41)42)29(37)30(26)49-33(50-32)53-14-34(3)13-51(4)8-7-19(34)31(38)39/h9,17,19,21-22,31,48H,1,5-8,10,12-14,47H2,2-4H3/t17-,19-,21+,22-,34+/m1/s1.

What are the key properties of 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 753.71 g/mol, XLogP of 7.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[(4R,7S,8R)-17-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176919781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).