[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

C24H29F2N3O3 — CID 110142797

IUPAC[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn(C(F)F)n4)CC3)CO[C@H]21
InChIInChI=1S/C24H29F2N3O3/c1-15-4-5-16-19(12-15)32-23(2,3)17-13-24(14-31-20(16)17)7-10-28(11-8-24)21(30)18-6-9-29(27-18)22(25)26/h4-6,9,12,17,20,22H,7-8,10-11,13-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyYTDDMRLKOFTMTK-FXAWDEMLSA-N
MW445.51 g/mol
LogP4.76
Rot. Bonds2

About [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone

[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 110142797) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID110142797
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn(C(F)F)n4)CC3)CO[C@H]21
InChIInChI=1S/C24H29F2N3O3/c1-15-4-5-16-19(12-15)32-23(2,3)17-13-24(14-31-20(16)17)7-10-28(11-8-24)21(30)18-6-9-29(27-18)22(25)26/h4-6,9,12,17,20,22H,7-8,10-11,13-14H2,1-3H3/t17-,20+/m0/s1
InChIKeyYTDDMRLKOFTMTK-FXAWDEMLSA-N
XLogP4.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone (CID 110142797) is [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccn(C(F)F)n4)CC3)CO[C@H]21.
What is the InChIKey of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is YTDDMRLKOFTMTK-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-15-4-5-16-19(12-15)32-23(2,3)17-13-24(14-31-20(16)17)7-10-28(11-8-24)21(30)18-6-9-29(27-18)22(25)26/h4-6,9,12,17,20,22H,7-8,10-11,13-14H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone?
[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 445.51 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 110142797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).