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

C28H35F2N5O3 — CID 93130254

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

3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93130254) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93130254
• Molecular Formula: C28H35F2N5O3
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1F
• InChI: InChI=1S/C28H35F2N5O3/c1-28(2,3)31-27(37)34(13-12-33-14-16-38-17-15-33)19-26(36)35-25(22-6-4-5-7-23(22)30)18-24(32-35)20-8-10-21(29)11-9-20/h4-11,25H,12-19H2,1-3H3,(H,31,37)/t25-/m0/s1
• InChIKey: VIPCRJRDEHOFRG-VWLOTQADSA-N
• XLogP: 3.78
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93130254) is 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-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-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1F.

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

The InChIKey is VIPCRJRDEHOFRG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-28(2,3)31-27(37)34(13-12-33-14-16-38-17-15-33)19-26(36)35-25(22-6-4-5-7-23(22)30)18-24(32-35)20-8-10-21(29)11-9-20/h4-11,25H,12-19H2,1-3H3,(H,31,37)/t25-/m0/s1.

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

3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 527.62 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93130254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).