3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea

C₈₁H₉₃Cl₄F₆N₁₃O₅ — CID 159623119

About 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea (PubChem CID 159623119) has the molecular formula C₈₁H₉₃Cl₄F₆N₁₃O₅ and a molecular weight of 1584.52 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea
• PubChem CID: 159623119
• Molecular Formula: C₈₁H₉₃Cl₄F₆N₁₃O₅
• Molecular Weight: 1584.52 g/mol
• Exact Mass: 1581.61
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea
• SMILES: CC(C)N(CCF)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@@]2(c3cccc(C#N)c3)CC2C1.CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@H]23)CC1.N#Cc1cccc([C@@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@@H]2C3)c1
• InChI: InChI=1S/C28H33ClF4N4O2.C27H32Cl2FN5O.C26H28ClFN4O2/c1-35-13-15-36(16-14-35)11-2-12-37(26(38)34-20-5-8-24(30)23(29)17-20)25-9-10-27(18-22(25)27)19-3-6-21(7-4-19)39-28(31,32)33;1-18(2)34(9-8-30)10-11-35(26(36)32-22-14-24(28)33-25(29)15-22)23-6-7-27(16-21(27)13-23)20-5-3-4-19(12-20)17-31;27-22-13-19(4-5-23(22)28)30-25(34)32(11-10-31-9-7-20(33)16-31)24-6-8-26(14-21(24)26)18-3-1-2-17(12-18)15-29/h3-8,17,22,25H,2,9-16,18H2,1H3,(H,34,38);3-5,12,14-15,18,21,23H,6-11,13,16H2,1-2H3,(H,32,33,36);1-5,12-13,20-21,24,33H,6-11,14,16H2,(H,30,34)/t22-,25-,27-;21?,23-,27+;20-,21+,24+,26+/m111/s1
• InChIKey: MODKJQTWTPNYME-LHJGFZEHSA-N
• XLogP: 16.63
• TPSA: 199.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.52
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea (CID 159623119) is 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea is CC(C)N(CCF)CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@@]2(c3cccc(C#N)c3)CC2C1.CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@H]23)CC1.N#Cc1cccc([C@@]23CC[C@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@@H]2C3)c1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea?

The InChIKey is MODKJQTWTPNYME-LHJGFZEHSA-N. The full InChI is InChI=1S/C28H33ClF4N4O2.C27H32Cl2FN5O.C26H28ClFN4O2/c1-35-13-15-36(16-14-35)11-2-12-37(26(38)34-20-5-8-24(30)23(29)17-20)25-9-10-27(18-22(25)27)19-3-6-21(7-4-19)39-28(31,32)33;1-18(2)34(9-8-30)10-11-35(26(36)32-22-14-24(28)33-25(29)15-22)23-6-7-27(16-21(27)13-23)20-5-3-4-19(12-20)17-31;27-22-13-19(4-5-23(22)28)30-25(34)32(11-10-31-9-7-20(33)16-31)24-6-8-26(14-21(24)26)18-3-1-2-17(12-18)15-29/h3-8,17,22,25H,2,9-16,18H2,1H3,(H,34,38);3-5,12,14-15,18,21,23H,6-11,13,16H2,1-2H3,(H,32,33,36);1-5,12-13,20-21,24,33H,6-11,14,16H2,(H,30,34)/t22-,25-,27-;21?,23-,27+;20-,21+,24+,26+/m111/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea has a molecular weight of 1584.52 g/mol, XLogP of 16.63, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea is sourced from PubChem (CID 159623119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159623119 — identifiers, structure, computed properties (public domain)

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