1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one

C21H21F5N6O — CID 178013228

IUPAC1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2c(cnn2CC(F)F)ncn1C1CC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H21F5N6O/c22-17(23)11-32-18-15(10-29-32)28-12-31(19(18)33)14-8-20(9-14)2-5-30(6-3-20)13-1-4-27-16(7-13)21(24,25)26/h1,4,7,10,12,14,17H,2-3,5-6,8-9,11H2
InChIKeyASSQMOCUKXHJMF-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one

1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 178013228) has the molecular formula C21H21F5N6O and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID178013228
Molecular FormulaC21H21F5N6O
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1c2c(cnn2CC(F)F)ncn1C1CC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H21F5N6O/c22-17(23)11-32-18-15(10-29-32)28-12-31(19(18)33)14-8-20(9-14)2-5-30(6-3-20)13-1-4-27-16(7-13)21(24,25)26/h1,4,7,10,12,14,17H,2-3,5-6,8-9,11H2
InChIKeyASSQMOCUKXHJMF-UHFFFAOYSA-N
XLogP3.89
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967
3-methyl-8-[2-(trifluoromethyl)-4-pyridinyl]-8-azaspiro[4.5]decane
CID 91080290
CID 160639767
CID 160639767
1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166105168
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
5-(6-azaspiro[2.5]octan-6-yl)-1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazine
CID 178072549
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
1-[2-(trifluoromethyl)-4-pyridinyl]piperazine;dihydrochloride
CID 154825576
6-amino-5-methanimidoyl-3-methyl-2-[2-[2-(trifluoromethyl)-4-pyridinyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-4-one
CID 176613627
1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 166609012

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 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) is 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one is O=c1c2c(cnn2CC(F)F)ncn1C1CC2(CCN(c3ccnc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ASSQMOCUKXHJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O/c22-17(23)11-32-18-15(10-29-32)28-12-31(19(18)33)14-8-20(9-14)2-5-30(6-3-20)13-1-4-27-16(7-13)21(24,25)26/h1,4,7,10,12,14,17H,2-3,5-6,8-9,11H2.
What are the key properties of 1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one?
1-(2,2-difluoroethyl)-6-[7-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.43 g/mol, XLogP of 3.89, 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-[2-(trifluoromethyl)-4-pyridinyl]-7-azaspiro[3.5]nonan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 178013228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).