[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C24H22F3N3O3 — CID 58550760

IUPAC[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C24H22F3N3O3/c1-2-30-21-17-13-15(25)7-8-20(17)33-24(18(21)14-28-30)9-11-29(12-10-24)22(31)16-5-3-4-6-19(16)32-23(26)27/h3-8,13-14,23H,2,9-12H2,1H3
InChIKeyDTKFYOXQYGFFAU-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.83
Rot. Bonds4

About [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58550760) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58550760
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C24H22F3N3O3/c1-2-30-21-17-13-15(25)7-8-20(17)33-24(18(21)14-28-30)9-11-29(12-10-24)22(31)16-5-3-4-6-19(16)32-23(26)27/h3-8,13-14,23H,2,9-12H2,1H3
InChIKeyDTKFYOXQYGFFAU-UHFFFAOYSA-N
XLogP4.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58550760) is [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is CCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is DTKFYOXQYGFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-2-30-21-17-13-15(25)7-8-20(17)33-24(18(21)14-28-30)9-11-29(12-10-24)22(31)16-5-3-4-6-19(16)32-23(26)27/h3-8,13-14,23H,2,9-12H2,1H3.
What are the key properties of [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 457.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58550760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).