[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol

C23H30F2N4O3S — CID 151046280

IUPAC[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2CCC(CO)C2)cc1S1(=O)(O)N(C)c2ncccc2N1CC1CC1(F)F
InChIInChI=1S/C23H30F2N4O3S/c1-16-5-6-17(12-28-9-7-18(13-28)15-30)10-21(16)33(31,32)27(2)22-20(4-3-8-26-22)29(33)14-19-11-23(19,24)25/h3-6,8,10,18-19,30H,7,9,11-15H2,1-2H3,(H,31,32)
InChIKeyMDDQNZVKXPGHJV-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.30
Rot. Bonds6

About [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol

[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 151046280) has the molecular formula C23H30F2N4O3S and a molecular weight of 480.58 g/mol. Its IUPAC name is [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID151046280
Molecular FormulaC23H30F2N4O3S
Molecular Weight480.58 g/mol
Exact Mass480.20
IUPAC Name[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(CN2CCC(CO)C2)cc1S1(=O)(O)N(C)c2ncccc2N1CC1CC1(F)F
InChIInChI=1S/C23H30F2N4O3S/c1-16-5-6-17(12-28-9-7-18(13-28)15-30)10-21(16)33(31,32)27(2)22-20(4-3-8-26-22)29(33)14-19-11-23(19,24)25/h3-6,8,10,18-19,30H,7,9,11-15H2,1-2H3,(H,31,32)
InChIKeyMDDQNZVKXPGHJV-UHFFFAOYSA-N
XLogP3.30
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 158017485
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
[(3R)-1-[(2-bromo-4-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 97169730
[1-(3-methyl-2-pyridinyl)piperidin-4-yl]methanol
CID 62254085
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
[1-(2-methyl-3-pyridinyl)pyrrolidin-3-yl]methanol
CID 79044202
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
[1-[(6-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 71650079
[1-[[4-(aminomethyl)-2-methylphenyl]methyl]pyrrolidin-3-yl]methanol
CID 114478921
[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 115882586
2-[4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetohydrazide
CID 105352065
[1-(3-methyl-2-pyridinyl)piperidin-3-yl]methanol
CID 62253909

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol (CID 151046280) is [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol is Cc1ccc(CN2CCC(CO)C2)cc1S1(=O)(O)N(C)c2ncccc2N1CC1CC1(F)F.
What is the InChIKey of [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is MDDQNZVKXPGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3S/c1-16-5-6-17(12-28-9-7-18(13-28)15-30)10-21(16)33(31,32)27(2)22-20(4-3-8-26-22)29(33)14-19-11-23(19,24)25/h3-6,8,10,18-19,30H,7,9,11-15H2,1-2H3,(H,31,32).
What are the key properties of [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol?
[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 480.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 151046280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).