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

C29H36F2N6O3 — CID 145228421

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

1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 145228421) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 145228421
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: CCN1C[C@]2(CC2NC(=O)Nc2c(C)c(OCCCN(C)C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H36F2N6O3/c1-5-36-18-29(25(40-36)20-12-13-22(30)23(31)16-20)17-24(29)32-28(38)33-26-19(2)27(39-15-9-14-35(3)4)34-37(26)21-10-7-6-8-11-21/h6-8,10-13,16,24-25H,5,9,14-15,17-18H2,1-4H3,(H2,32,33,38)/t24?,25?,29-/m0/s1
• InChIKey: CYRIEDMBIUUXAF-CHMOGPKOSA-N
• XLogP: 4.68
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 145228421) is 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is CCN1C[C@]2(CC2NC(=O)Nc2c(C)c(OCCCN(C)C)nn2-c2ccccc2)C(c2ccc(F)c(F)c2)O1.

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

The InChIKey is CYRIEDMBIUUXAF-CHMOGPKOSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-5-36-18-29(25(40-36)20-12-13-22(30)23(31)16-20)17-24(29)32-28(38)33-26-19(2)27(39-15-9-14-35(3)4)34-37(26)21-10-7-6-8-11-21/h6-8,10-13,16,24-25H,5,9,14-15,17-18H2,1-4H3,(H2,32,33,38)/t24?,25?,29-/m0/s1.

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

1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 554.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(3,4-difluorophenyl)-6-ethyl-5-oxa-6-azaspiro[2.4]heptan-2-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 145228421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).