[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C25H28ClF2N5O2 — CID 166083570

About [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 166083570) has the molecular formula C25H28ClF2N5O2 and a molecular weight of 503.98 g/mol. Its IUPAC name is [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
• PubChem CID: 166083570
• Molecular Formula: C25H28ClF2N5O2
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.19
• IUPAC Name: [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
• SMILES: Cc1cc(-c2nn(C)c(Cl)c2C(=O)N2CCC3(CCN(Cc4ccc(F)c(F)c4)CC3)CC2)no1
• InChI: InChI=1S/C25H28ClF2N5O2/c1-16-13-20(30-35-16)22-21(23(26)31(2)29-22)24(34)33-11-7-25(8-12-33)5-9-32(10-6-25)15-17-3-4-18(27)19(28)14-17/h3-4,13-14H,5-12,15H2,1-2H3
• InChIKey: ZXUPPJNHGUHIPR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The IUPAC name of [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 166083570) is [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

What is the SMILES notation for [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The canonical SMILES for [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is Cc1cc(-c2nn(C)c(Cl)c2C(=O)N2CCC3(CCN(Cc4ccc(F)c(F)c4)CC3)CC2)no1.

What is the InChIKey of [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

The InChIKey is ZXUPPJNHGUHIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N5O2/c1-16-13-20(30-35-16)22-21(23(26)31(2)29-22)24(34)33-11-7-25(8-12-33)5-9-32(10-6-25)15-17-3-4-18(27)19(28)14-17/h3-4,13-14H,5-12,15H2,1-2H3.

What are the key properties of [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?

[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 503.98 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-[(3,4-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 166083570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).