3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C27H37FN6O3 — CID 93134095

About 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93134095) has the molecular formula C27H37FN6O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93134095
• Molecular Formula: C27H37FN6O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.29
• IUPAC Name: 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H37FN6O3/c1-27(2,3)29-26(36)33(13-12-32-14-16-37-17-15-32)19-25(35)34-24(20-7-9-21(28)10-8-20)18-22(30-34)23-6-5-11-31(23)4/h5-11,24H,12-19H2,1-4H3,(H,29,36)/t24-/m0/s1
• InChIKey: MXBMUCZNDYWTIG-DEOSSOPVSA-N
• XLogP: 2.98
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93134095) is 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is MXBMUCZNDYWTIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37FN6O3/c1-27(2,3)29-26(36)33(13-12-32-14-16-37-17-15-32)19-25(35)34-24(20-7-9-21(28)10-8-20)18-22(30-34)23-6-5-11-31(23)4/h5-11,24H,12-19H2,1-4H3,(H,29,36)/t24-/m0/s1.

What are the key properties of 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 512.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3S)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93134095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).