1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea

C28H34F2N6O2 — CID 145228835

About 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea

1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 145228835) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea
• PubChem CID: 145228835
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea
• SMILES: CCN1C[C@@]2(C[C@@H]2NC(=O)Nc2c(C)c(CCN(C)C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H34F2N6O2/c1-5-35-17-28(25(38-35)19-11-12-21(29)22(30)15-19)16-24(28)31-27(37)32-26-18(2)23(13-14-34(3)4)33-36(26)20-9-7-6-8-10-20/h6-12,15,24-25H,5,13-14,16-17H2,1-4H3,(H2,31,32,37)/t24-,25?,28+/m0/s1
• InChIKey: KPVDKJCEITYRKU-LCPJZUPGSA-N
• XLogP: 4.45
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea?

The IUPAC name of 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea (CID 145228835) is 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea.

What is the SMILES notation for 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea?

The canonical SMILES for 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea is CCN1C[C@@]2(C[C@@H]2NC(=O)Nc2c(C)c(CCN(C)C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea?

The InChIKey is KPVDKJCEITYRKU-LCPJZUPGSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-5-35-17-28(25(38-35)19-11-12-21(29)22(30)15-19)16-24(28)31-27(37)32-26-18(2)23(13-14-34(3)4)33-36(26)20-9-7-6-8-10-20/h6-12,15,24-25H,5,13-14,16-17H2,1-4H3,(H2,31,32,37)/t24-,25?,28+/m0/s1.

What are the key properties of 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea?

1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 524.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[5-[2-(dimethylamino)ethyl]-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 145228835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).