1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one

C20H17F5N6O2 — CID 178013223

IUPAC1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C1CC2(CC(n3cnc4cnn(CC(F)F)c4c3=O)C2)CN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H17F5N6O2/c21-15(22)8-31-17-13(7-28-31)27-10-30(18(17)33)12-4-19(5-12)6-16(32)29(9-19)11-1-2-26-14(3-11)20(23,24)25/h1-3,7,10,12,15H,4-6,8-9H2
InChIKeyZEWSZCFUVMCVPG-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.03
Rot. Bonds4

About 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one

1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 178013223) has the molecular formula C20H17F5N6O2 and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID178013223
Molecular FormulaC20H17F5N6O2
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Name1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=C1CC2(CC(n3cnc4cnn(CC(F)F)c4c3=O)C2)CN1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H17F5N6O2/c21-15(22)8-31-17-13(7-28-31)27-10-30(18(17)33)12-4-19(5-12)6-16(32)29(9-19)11-1-2-26-14(3-11)20(23,24)25/h1-3,7,10,12,15H,4-6,8-9H2
InChIKeyZEWSZCFUVMCVPG-UHFFFAOYSA-N
XLogP3.03
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 178013228
1-(2,2-difluoroethyl)-6-[2-[2-(trifluoromethyl)-4-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 178013209
1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 166609012
4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168710403
1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166105168
2-[2-oxo-2-[3-oxo-4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 139023048
7-(5-chloro-4,6-dimethyl-2-pyridinyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.5]nonan-6-one
CID 176901096
4-(morpholine-4-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139023005
[5-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677509
4-(oxolane-3-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139022872
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one (CID 178013223) is 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one is O=C1CC2(CC(n3cnc4cnn(CC(F)F)c4c3=O)C2)CN1c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZEWSZCFUVMCVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N6O2/c21-15(22)8-31-17-13(7-28-31)27-10-30(18(17)33)12-4-19(5-12)6-16(32)29(9-19)11-1-2-26-14(3-11)20(23,24)25/h1-3,7,10,12,15H,4-6,8-9H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-6-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 178013223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).