1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one

C21H26F2N4O4S — CID 71119170

IUPAC1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCN1c2nc(C3=CC4CN(C(=O)C(C)(C)O)CC4C3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C21H26F2N4O4S/c1-20(2,29)19(28)26-9-13-6-12(7-14(13)10-26)16-4-5-17-18(24-16)25(3)32(30,31)27(17)11-15-8-21(15,22)23/h4-6,13-15,29H,7-11H2,1-3H3
InChIKeyZLXJBYSKCONUDP-UHFFFAOYSA-N
MW468.53 g/mol
LogP1.87
Rot. Bonds4

About 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one

1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 71119170) has the molecular formula C21H26F2N4O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID71119170
Molecular FormulaC21H26F2N4O4S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCN1c2nc(C3=CC4CN(C(=O)C(C)(C)O)CC4C3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C21H26F2N4O4S/c1-20(2,29)19(28)26-9-13-6-12(7-14(13)10-26)16-4-5-17-18(24-16)25(3)32(30,31)27(17)11-15-8-21(15,22)23/h4-6,13-15,29H,7-11H2,1-3H3
InChIKeyZLXJBYSKCONUDP-UHFFFAOYSA-N
XLogP1.87
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

5-[2-(3,3-difluoro-2-hydroxy-2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71117416
tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67412146
1-(2,2-dimethylpropyl)-5-[2-[(1S,2R)-2-fluoro-1-hydroxycyclopentanecarbonyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 71140713
1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 71140714
N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide
CID 135233262
3-methyl-5-[2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-1H-imidazo[4,5-b]pyridin-2-one
CID 123301197
tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90062406
N,N,5-trimethyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 141370243
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
1-[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 171998783
1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine
CID 71179194
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one (CID 71119170) is 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one is CN1c2nc(C3=CC4CN(C(=O)C(C)(C)O)CC4C3)ccc2N(CC2CC2(F)F)S1(=O)=O.
What is the InChIKey of 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is ZLXJBYSKCONUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4S/c1-20(2,29)19(28)26-9-13-6-12(7-14(13)10-26)16-4-5-17-18(24-16)25(3)32(30,31)27(17)11-15-8-21(15,22)23/h4-6,13-15,29H,7-11H2,1-3H3.
What are the key properties of 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one?
1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 468.53 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 71119170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).