3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea

C26H30FN5O — CID 89246781

About 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 89246781) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 89246781
• Molecular Formula: C26H30FN5O
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.24
• IUPAC Name: 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(N)c4)[C@H]2C3)c1
• InChI: InChI=1S/C26H30FN5O/c27-22-7-6-20(15-23(22)29)30-25(33)32(13-12-31-10-1-2-11-31)24-8-9-26(16-21(24)26)19-5-3-4-18(14-19)17-28/h3-7,14-15,21,24H,1-2,8-13,16,29H2,(H,30,33)/t21-,24-,26-/m1/s1
• InChIKey: UHVVHLSJUUDLAM-YMVVMYQSSA-N
• XLogP: 4.33
• TPSA: 85.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 89246781) is 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4ccc(F)c(N)c4)[C@H]2C3)c1.

What is the InChIKey of 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is UHVVHLSJUUDLAM-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-22-7-6-20(15-23(22)29)30-25(33)32(13-12-31-10-1-2-11-31)24-8-9-26(16-21(24)26)19-5-3-4-18(14-19)17-28/h3-7,14-15,21,24H,1-2,8-13,16,29H2,(H,30,33)/t21-,24-,26-/m1/s1.

What are the key properties of 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea?

3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 447.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 89246781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).