(3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C120H129F15N26O11 — CID 159069842

About (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

(3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 159069842) has the molecular formula C120H129F15N26O11 and a molecular weight of 2396.49 g/mol. Its IUPAC name is (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

• Compound Name: (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• PubChem CID: 159069842
• Molecular Formula: C120H129F15N26O11
• Molecular Weight: 2396.49 g/mol
• Exact Mass: 2395.01
• IUPAC Name: (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• SMILES: Cc1cnn(CC2CCC(n3ccc(=O)c4cnc5[nH]ccc5c43)CC2)c1.N#CC[C@@H](NCC1CCC(n2c(=O)[nH]c(=O)c3cnc4[nH]ccc4c32)CC1)C(F)(F)F.N#CC[C@@H](NCC1CCC(n2ccc(=O)c3cnc4[nH]ccc4c32)CC1)C(F)(F)F.O=c1[nH]c(=O)n(C2CCC(COCCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12.O=c1ccn(C2CCC(COCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12.O=c1ccn(C2CCC(COCCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12
• InChI: InChI=1S/C21H22F3N5O.C21H23N5O.C20H21F3N6O2.C20H22F3N3O2.C19H21F3N4O3.C19H20F3N3O2/c22-21(23,24)18(5-8-25)27-11-13-1-3-14(4-2-13)29-10-7-17(30)16-12-28-20-15(19(16)29)6-9-26-20;1-14-10-24-25(12-14)13-15-2-4-16(5-3-15)26-9-7-19(27)18-11-23-21-17(20(18)26)6-8-22-21;21-20(22,23)15(5-7-24)26-9-11-1-3-12(4-2-11)29-16-13-6-8-25-17(13)27-10-14(16)18(30)28-19(29)31;21-20(22,23)7-10-28-12-13-1-3-14(4-2-13)26-9-6-17(27)16-11-25-19-15(18(16)26)5-8-24-19;20-19(21,22)6-8-29-10-11-1-3-12(4-2-11)26-15-13-5-7-23-16(13)24-9-14(15)17(27)25-18(26)28;20-19(21,22)11-27-10-12-1-3-13(4-2-12)25-8-6-16(26)15-9-24-18-14(17(15)25)5-7-23-18/h6-7,9-10,12-14,18,27H,1-5,11H2,(H,26,28);6-12,15-16H,2-5,13H2,1H3,(H,22,23);6,8,10-12,15,26H,1-5,9H2,(H,25,27)(H,28,30,31);5-6,8-9,11,13-14H,1-4,7,10,12H2,(H,24,25);5,7,9,11-12H,1-4,6,8,10H2,(H,23,24)(H,25,27,28);5-9,12-13H,1-4,10-11H2,(H,23,24)/t13?,14?,18-;;11?,12?,15-;;;/m1.1.../s1
• InChIKey: JZMVEZRBCHANCQ-TXMWFOSLSA-N
• XLogP: 22.62
• TPSA: 486.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.49
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The IUPAC name of (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 159069842) is (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

What is the SMILES notation for (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The canonical SMILES for (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is Cc1cnn(CC2CCC(n3ccc(=O)c4cnc5[nH]ccc5c43)CC2)c1.N#CC[C@@H](NCC1CCC(n2c(=O)[nH]c(=O)c3cnc4[nH]ccc4c32)CC1)C(F)(F)F.N#CC[C@@H](NCC1CCC(n2ccc(=O)c3cnc4[nH]ccc4c32)CC1)C(F)(F)F.O=c1[nH]c(=O)n(C2CCC(COCCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12.O=c1ccn(C2CCC(COCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12.O=c1ccn(C2CCC(COCCC(F)(F)F)CC2)c2c1cnc1[nH]ccc12.

What is the InChIKey of (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The InChIKey is JZMVEZRBCHANCQ-TXMWFOSLSA-N. The full InChI is InChI=1S/C21H22F3N5O.C21H23N5O.C20H21F3N6O2.C20H22F3N3O2.C19H21F3N4O3.C19H20F3N3O2/c22-21(23,24)18(5-8-25)27-11-13-1-3-14(4-2-13)29-10-7-17(30)16-12-28-20-15(19(16)29)6-9-26-20;1-14-10-24-25(12-14)13-15-2-4-16(5-3-15)26-9-7-19(27)18-11-23-21-17(20(18)26)6-8-22-21;21-20(22,23)15(5-7-24)26-9-11-1-3-12(4-2-11)29-16-13-6-8-25-17(13)27-10-14(16)18(30)28-19(29)31;21-20(22,23)7-10-28-12-13-1-3-14(4-2-13)26-9-6-17(27)16-11-25-19-15(18(16)26)5-8-24-19;20-19(21,22)6-8-29-10-11-1-3-12(4-2-11)26-15-13-5-7-23-16(13)24-9-14(15)17(27)25-18(26)28;20-19(21,22)11-27-10-12-1-3-13(4-2-12)25-8-6-16(26)15-9-24-18-14(17(15)25)5-7-23-18/h6-7,9-10,12-14,18,27H,1-5,11H2,(H,26,28);6-12,15-16H,2-5,13H2,1H3,(H,22,23);6,8,10-12,15,26H,1-5,9H2,(H,25,27)(H,28,30,31);5-6,8-9,11,13-14H,1-4,7,10,12H2,(H,24,25);5,7,9,11-12H,1-4,6,8,10H2,(H,23,24)(H,25,27,28);5-9,12-13H,1-4,10-11H2,(H,23,24)/t13?,14?,18-;;11?,12?,15-;;;/m1.1.../s1.

What are the key properties of (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

(3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 2396.49 g/mol, XLogP of 22.62, 27 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]-4,4,4-trifluorobutanenitrile;1-[4-[(4-methylpyrazol-1-yl)methyl]cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;1-[4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;(3R)-4,4,4-trifluoro-3-[[4-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)cyclohexyl]methylamino]butanenitrile;1-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one;13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 159069842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).