3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea

C29H35ClFN5O — CID 59681414

About 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 59681414) has the molecular formula C29H35ClFN5O and a molecular weight of 524.08 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
• PubChem CID: 59681414
• Molecular Formula: C29H35ClFN5O
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
• SMILES: CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1
• InChI: InChI=1S/C29H35ClFN5O/c1-34-14-16-35(17-15-34)12-2-3-13-36(28(37)33-23-8-9-26(31)25(30)18-23)27-10-11-29(19-24(27)29)22-6-4-21(20-32)5-7-22/h4-9,18,24,27H,2-3,10-17,19H2,1H3,(H,33,37)/t24?,27-,29-/m1/s1
• InChIKey: QEKKRTDPGNTEKG-SCANVSGJSA-N
• XLogP: 5.33
• TPSA: 62.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea (CID 59681414) is 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea is CN1CCN(CCCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?

The InChIKey is QEKKRTDPGNTEKG-SCANVSGJSA-N. The full InChI is InChI=1S/C29H35ClFN5O/c1-34-14-16-35(17-15-34)12-2-3-13-36(28(37)33-23-8-9-26(31)25(30)18-23)27-10-11-29(19-24(27)29)22-6-4-21(20-32)5-7-22/h4-9,18,24,27H,2-3,10-17,19H2,1H3,(H,33,37)/t24?,27-,29-/m1/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 524.08 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 59681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).