N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C71H67Cl3F6N24O — CID 161192095

About N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 161192095) has the molecular formula C71H67Cl3F6N24O and a molecular weight of 1492.83 g/mol. Its IUPAC name is N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
• PubChem CID: 161192095
• Molecular Formula: C71H67Cl3F6N24O
• Molecular Weight: 1492.83 g/mol
• Exact Mass: 1490.49
• IUPAC Name: N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
• SMILES: CC(C)C(=O)N[C@H]1CCN(c2c(Cl)cnc3[nH]c4cnc(C#N)cc4c23)C1.N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCC(F)F)C3)c12.N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCCCF)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@H](NCC(F)(F)F)C3)c12
• InChI: InChI=1S/C19H19ClN6O.C18H18ClFN6.C17H15ClF2N6.C17H15F3N6/c1-10(2)19(27)24-11-3-4-26(9-11)17-14(20)7-23-18-16(17)13-5-12(6-21)22-8-15(13)25-18;19-14-8-24-18-16(13-6-12(7-21)23-9-15(13)25-18)17(14)26-5-2-11(10-26)22-4-1-3-20;18-12-5-24-17-15(11-3-10(4-21)22-6-13(11)25-17)16(12)26-2-1-9(8-26)23-7-14(19)20;18-17(19,20)9-24-10-2-4-26(8-10)14-1-3-22-16-15(14)12-5-11(6-21)23-7-13(12)25-16/h5,7-8,10-11H,3-4,9H2,1-2H3,(H,23,25)(H,24,27);6,8-9,11,22H,1-5,10H2,(H,24,25);3,5-6,9,14,23H,1-2,7-8H2,(H,24,25);1,3,5,7,10,24H,2,4,8-9H2,(H,22,25)/t2*11-;9-;10-/m0000/s1
• InChIKey: UTVWMCCQURBFDO-MQQJABSCSA-N
• XLogP: 11.93
• TPSA: 339.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1492.83
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The IUPAC name of N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 161192095) is N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

What is the SMILES notation for N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The canonical SMILES for N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is CC(C)C(=O)N[C@H]1CCN(c2c(Cl)cnc3[nH]c4cnc(C#N)cc4c23)C1.N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCC(F)F)C3)c12.N#Cc1cc2c(cn1)[nH]c1ncc(Cl)c(N3CC[C@H](NCCCF)C3)c12.N#Cc1cc2c(cn1)[nH]c1nccc(N3CC[C@H](NCC(F)(F)F)C3)c12.

What is the InChIKey of N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

The InChIKey is UTVWMCCQURBFDO-MQQJABSCSA-N. The full InChI is InChI=1S/C19H19ClN6O.C18H18ClFN6.C17H15ClF2N6.C17H15F3N6/c1-10(2)19(27)24-11-3-4-26(9-11)17-14(20)7-23-18-16(17)13-5-12(6-21)22-8-15(13)25-18;19-14-8-24-18-16(13-6-12(7-21)23-9-15(13)25-18)17(14)26-5-2-11(10-26)22-4-1-3-20;18-12-5-24-17-15(11-3-10(4-21)22-6-13(11)25-17)16(12)26-2-1-9(8-26)23-7-14(19)20;18-17(19,20)9-24-10-2-4-26(8-10)14-1-3-22-16-15(14)12-5-11(6-21)23-7-13(12)25-16/h5,7-8,10-11H,3-4,9H2,1-2H3,(H,23,25)(H,24,27);6,8-9,11,22H,1-5,10H2,(H,24,25);3,5-6,9,14,23H,1-2,7-8H2,(H,24,25);1,3,5,7,10,24H,2,4,8-9H2,(H,22,25)/t2*11-;9-;10-/m0000/s1.

What are the key properties of N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?

N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 1492.83 g/mol, XLogP of 11.93, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(3-fluoropropylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 161192095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).