ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C96H106Cl2F5N9O9 — CID 158792647

About ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 158792647) has the molecular formula C96H106Cl2F5N9O9 and a molecular weight of 1695.85 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 158792647
• Molecular Formula: C96H106Cl2F5N9O9
• Molecular Weight: 1695.85 g/mol
• Exact Mass: 1693.74
• IUPAC Name: ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
• SMILES: CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1.COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C32H29Cl2F2N3O3.C32H37F2N3O3.C32H40FN3O3/c1-42-32(41)27(17-20-8-13-24(36)14-9-20)37-31(40)29-25-5-3-2-4-21(16-19-6-11-23(35)12-7-19)30(25)39(38-29)28-15-10-22(33)18-26(28)34;1-40-32(39)28(20-21-14-16-24(33)17-15-21)35-31(38)29-27-13-6-5-9-23(18-22-8-7-10-25(34)19-22)30(27)37(36-29)26-11-3-2-4-12-26;1-2-39-32(38)27-21-15-16-22(19-21)28(27)34-31(37)29-26-14-7-6-10-23(17-20-9-8-11-24(33)18-20)30(26)36(35-29)25-12-4-3-5-13-25/h6-15,18,21,27H,2-5,16-17H2,1H3,(H,37,40);7-8,10,14-17,19,23,26,28H,2-6,9,11-13,18,20H2,1H3,(H,35,38);8-9,11,15-16,18,21-23,25,27-28H,2-7,10,12-14,17,19H2,1H3,(H,34,37)/t21?,27-;23?,28-;21?,22?,23?,27-,28+/m000/s1
• InChIKey: ISLWEVWTWSQTNB-MTZSROPNSA-N
• XLogP: 19.32
• TPSA: 219.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.85
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 158792647) is ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H]1C2C=CC(C2)[C@H]1NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1.COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1ccc(F)cc1.COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is ISLWEVWTWSQTNB-MTZSROPNSA-N. The full InChI is InChI=1S/C32H29Cl2F2N3O3.C32H37F2N3O3.C32H40FN3O3/c1-42-32(41)27(17-20-8-13-24(36)14-9-20)37-31(40)29-25-5-3-2-4-21(16-19-6-11-23(35)12-7-19)30(25)39(38-29)28-15-10-22(33)18-26(28)34;1-40-32(39)28(20-21-14-16-24(33)17-15-21)35-31(38)29-27-13-6-5-9-23(18-22-8-7-10-25(34)19-22)30(27)37(36-29)26-11-3-2-4-12-26;1-2-39-32(38)27-21-15-16-22(19-21)28(27)34-31(37)29-26-14-7-6-10-23(17-20-9-8-11-24(33)18-20)30(26)36(35-29)25-12-4-3-5-13-25/h6-15,18,21,27H,2-5,16-17H2,1H3,(H,37,40);7-8,10,14-17,19,23,26,28H,2-6,9,11-13,18,20H2,1H3,(H,35,38);8-9,11,15-16,18,21-23,25,27-28H,2-7,10,12-14,17,19H2,1H3,(H,34,37)/t21?,27-;23?,28-;21?,22?,23?,27-,28+/m000/s1.

What are the key properties of ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?

ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 1695.85 g/mol, XLogP of 19.32, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-3-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate;methyl (2S)-2-[[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate;methyl (2S)-2-[[1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 158792647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).