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

C20H19F5N6O — CID 178013209

IUPAC1-(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
SMILESO=c1c2c(cnn2CC(F)F)ncn1C1CC2CN(c3ccnc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C20H19F5N6O/c21-17(22)9-31-18-15(6-28-31)27-10-30(19(18)32)14-3-11-7-29(8-12(11)4-14)13-1-2-26-16(5-13)20(23,24)25/h1-2,5-6,10-12,14,17H,3-4,7-9H2
InChIKeyIDJYJQKLSHNRCX-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.36
Rot. Bonds4

About 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

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 (PubChem CID 178013209) has the molecular formula C20H19F5N6O and a molecular weight of 454.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID178013209
Molecular FormulaC20H19F5N6O
Molecular Weight454.40 g/mol
Exact Mass454.15
IUPAC Name1-(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
SMILESO=c1c2c(cnn2CC(F)F)ncn1C1CC2CN(c3ccnc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C20H19F5N6O/c21-17(22)9-31-18-15(6-28-31)27-10-30(19(18)32)14-3-11-7-29(8-12(11)4-14)13-1-2-26-16(5-13)20(23,24)25/h1-2,5-6,10-12,14,17H,3-4,7-9H2
InChIKeyIDJYJQKLSHNRCX-UHFFFAOYSA-N
XLogP3.36
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[7-oxo-6-[2-(trifluoromethyl)-4-pyridinyl]-6-azaspiro[3.4]octan-2-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 178013223
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
1-(2,2-difluoroethyl)-6-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166105168
(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 162607914
[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
CID 148682305
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216529
tert-butyl N-[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129233094
piperidin-1-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methanone
CID 166602700
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]ethanone
CID 172891519
1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 166609012
1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 175711179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(cnn2CC(F)F)ncn1C1CC2CN(c3ccnc(C(F)(F)F)c3)CC2C1.
What is the InChIKey of 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?
The InChIKey is IDJYJQKLSHNRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O/c21-17(22)9-31-18-15(6-28-31)27-10-30(19(18)32)14-3-11-7-29(8-12(11)4-14)13-1-2-26-16(5-13)20(23,24)25/h1-2,5-6,10-12,14,17H,3-4,7-9H2.
What are the key properties of 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?
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 has a molecular weight of 454.40 g/mol, XLogP of 3.36, 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-[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 is sourced from PubChem (CID 178013209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).