[(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile

C104H113Cl7FN19O4 — CID 157458011

About [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile

[(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile (PubChem CID 157458011) has the molecular formula C104H113Cl7FN19O4 and a molecular weight of 1960.35 g/mol. Its IUPAC name is [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile.

Molecular Properties

• Compound Name: [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile
• PubChem CID: 157458011
• Molecular Formula: C104H113Cl7FN19O4
• Molecular Weight: 1960.35 g/mol
• Exact Mass: 1955.70
• IUPAC Name: [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)C4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(C3=CCN(C(=O)C4(C)CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)C[C@@H]3C)cc21.CNC1(C(=O)N2CC=C(c3ccc4cnn(C(C)c5ccc(Cl)cc5Cl)c4c3)CC2)CCCCC1
• InChI: InChI=1S/C28H32Cl2N4O.C26H25Cl2N5O.C26H28Cl2N4O.C24H28ClFN6O/c1-19(24-9-8-23(29)17-25(24)30)34-26-16-21(6-7-22(26)18-32-34)20-10-14-33(15-11-20)27(35)28(31-2)12-4-3-5-13-28;1-16(20-7-5-19(27)14-22(20)28)33-25-13-18(4-6-21(25)24(15-29)31-33)17-8-11-32(12-9-17)26(34)23-3-2-10-30-23;1-17(22-7-6-21(27)15-23(22)28)32-24-14-19(4-5-20(24)16-30-32)18-8-12-31(13-9-18)25(33)26(2)10-3-11-29-26;1-15-14-30(24(33)22-4-3-9-27-22)10-11-31(15)18-6-8-21-23(13-18)32(29-28-21)16(2)19-7-5-17(25)12-20(19)26/h6-10,16-19,31H,3-5,11-15H2,1-2H3;4-8,13-14,16,23,30H,2-3,9-12H2,1H3;4-8,14-17,29H,3,9-13H2,1-2H3;5-8,12-13,15-16,22,27H,3-4,9-11,14H2,1-2H3/t;;;15-,16?,22?/m...0/s1
• InChIKey: BTOXPGYALJPERG-JSQHOQKQSA-N
• XLogP: 21.01
• TPSA: 240.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.35
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The IUPAC name of [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile (CID 157458011) is [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile.

What is the SMILES notation for [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The canonical SMILES for [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)C4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(C3=CCN(C(=O)C4(C)CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)C[C@@H]3C)cc21.CNC1(C(=O)N2CC=C(c3ccc4cnn(C(C)c5ccc(Cl)cc5Cl)c4c3)CC2)CCCCC1.

What is the InChIKey of [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The InChIKey is BTOXPGYALJPERG-JSQHOQKQSA-N. The full InChI is InChI=1S/C28H32Cl2N4O.C26H25Cl2N5O.C26H28Cl2N4O.C24H28ClFN6O/c1-19(24-9-8-23(29)17-25(24)30)34-26-16-21(6-7-22(26)18-32-34)20-10-14-33(15-11-20)27(35)28(31-2)12-4-3-5-13-28;1-16(20-7-5-19(27)14-22(20)28)33-25-13-18(4-6-21(25)24(15-29)31-33)17-8-11-32(12-9-17)26(34)23-3-2-10-30-23;1-17(22-7-6-21(27)15-23(22)28)32-24-14-19(4-5-20(24)16-30-32)18-8-12-31(13-9-18)25(33)26(2)10-3-11-29-26;1-15-14-30(24(33)22-4-3-9-27-22)10-11-31(15)18-6-8-21-23(13-18)32(29-28-21)16(2)19-7-5-17(25)12-20(19)26/h6-10,16-19,31H,3-5,11-15H2,1-2H3;4-8,13-14,16,23,30H,2-3,9-12H2,1H3;4-8,14-17,29H,3,9-13H2,1-2H3;5-8,12-13,15-16,22,27H,3-4,9-11,14H2,1-2H3/t;;;15-,16?,22?/m...0/s1.

What are the key properties of [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

[(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile has a molecular weight of 1960.35 g/mol, XLogP of 21.01, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(methylamino)cyclohexyl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(pyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile is sourced from PubChem (CID 157458011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).