(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C103H95F10N25O7 — CID 158606723

About (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158606723) has the molecular formula C103H95F10N25O7 and a molecular weight of 1985.04 g/mol. Its IUPAC name is (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158606723
• Molecular Formula: C103H95F10N25O7
• Molecular Weight: 1985.04 g/mol
• Exact Mass: 1983.77
• IUPAC Name: (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C/C(N)=N\Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(CCCN)c(-c4cnco4)c2)[C@H]2CCN3C2)c1.COc1cc(-c2cccc(C(C)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.O=C(Nc1cnccn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C30H30F2N6O2.C29H26F3N7O2.C24H23F2N5O2.C20H16F3N7O/c1-30(31,32)21-6-2-4-20(14-21)25-9-10-26-28(36-25)38(23-11-13-37(26)17-23)29(39)35-22-8-7-19(5-3-12-33)24(15-22)27-16-34-18-40-27;1-17(33)34-15-26-35-14-25(41-26)19-5-3-7-21(13-19)36-28(40)39-22-10-11-38(16-22)24-9-8-23(37-27(24)39)18-4-2-6-20(12-18)29(30,31)32;1-24(25,26)16-7-5-6-15(12-16)18-13-19(33-2)21-22(28-18)31(17-9-11-30(21)14-17)23(32)29-20-8-3-4-10-27-20;21-20(22,23)13-7-12(8-25-9-13)15-1-2-16-18(27-15)30(14-3-6-29(16)11-14)19(31)28-17-10-24-4-5-26-17/h2,4,6-10,14-16,18,23H,3,5,11-13,17,33H2,1H3,(H,35,39);2-9,12-14,22H,10-11,15-16H2,1H3,(H2,33,34)(H,36,40);3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,29,32);1-2,4-5,7-10,14H,3,6,11H2,(H,26,28,31)/t23-;22-;17-;14-/m0000/s1
• InChIKey: HWHYFLNVPQWXTK-RUTWHYJESA-N
• XLogP: 20.45
• TPSA: 371.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.04
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158606723) is (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C/C(N)=N\Cc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2ccc(CCCN)c(-c4cnco4)c2)[C@H]2CCN3C2)c1.COc1cc(-c2cccc(C(C)(F)F)c2)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.O=C(Nc1cnccn1)N1c2nc(-c3cncc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is HWHYFLNVPQWXTK-RUTWHYJESA-N. The full InChI is InChI=1S/C30H30F2N6O2.C29H26F3N7O2.C24H23F2N5O2.C20H16F3N7O/c1-30(31,32)21-6-2-4-20(14-21)25-9-10-26-28(36-25)38(23-11-13-37(26)17-23)29(39)35-22-8-7-19(5-3-12-33)24(15-22)27-16-34-18-40-27;1-17(33)34-15-26-35-14-25(41-26)19-5-3-7-21(13-19)36-28(40)39-22-10-11-38(16-22)24-9-8-23(37-27(24)39)18-4-2-6-20(12-18)29(30,31)32;1-24(25,26)16-7-5-6-15(12-16)18-13-19(33-2)21-22(28-18)31(17-9-11-30(21)14-17)23(32)29-20-8-3-4-10-27-20;21-20(22,23)13-7-12(8-25-9-13)15-1-2-16-18(27-15)30(14-3-6-29(16)11-14)19(31)28-17-10-24-4-5-26-17/h2,4,6-10,14-16,18,23H,3,5,11-13,17,33H2,1H3,(H,35,39);2-9,12-14,22H,10-11,15-16H2,1H3,(H2,33,34)(H,36,40);3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,27,29,32);1-2,4-5,7-10,14H,3,6,11H2,(H,26,28,31)/t23-;22-;17-;14-/m0000/s1.

What are the key properties of (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1985.04 g/mol, XLogP of 20.45, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-[2-[(1-aminoethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-aminopropyl)-3-(1,3-oxazol-5-yl)phenyl]-5-[3-(1,1-difluoroethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyrazin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158606723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).