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

C18H21F2N3O3S — CID 71178884

IUPAC[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1-c1ccc2c(n1)N(C)S(O)(O)N2CC1CC1(F)F
InChIInChI=1S/C18H21F2N3O3S/c1-11-3-4-12(10-24)7-14(11)15-5-6-16-17(21-15)22(2)27(25,26)23(16)9-13-8-18(13,19)20/h3-7,13,24-26H,8-10H2,1-2H3
InChIKeyHPMQTACAORBCHG-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.04
Rot. Bonds4

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

[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol (PubChem CID 71178884) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol
PubChem CID71178884
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1-c1ccc2c(n1)N(C)S(O)(O)N2CC1CC1(F)F
InChIInChI=1S/C18H21F2N3O3S/c1-11-3-4-12(10-24)7-14(11)15-5-6-16-17(21-15)22(2)27(25,26)23(16)9-13-8-18(13,19)20/h3-7,13,24-26H,8-10H2,1-2H3
InChIKeyHPMQTACAORBCHG-UHFFFAOYSA-N
XLogP4.04
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
CID 118040781
1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine
CID 71179194
ethane;(1-methylindazol-6-yl)methanol
CID 168921165
(4-methyl-3-propan-2-ylphenyl)methanol
CID 20871908
[3-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methanol
CID 63835210
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
CID 62121729
N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 121382597
[4-(3-cyclopropylpyrazol-1-yl)-3-methylphenyl]methanol
CID 62488140
[3-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methanol
CID 103498515
(3-methyl-4-quinolin-2-ylphenyl)methanol
CID 170986628
1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
CID 62941166

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The IUPAC name of [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol (CID 71178884) is [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The canonical SMILES for [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol is Cc1ccc(CO)cc1-c1ccc2c(n1)N(C)S(O)(O)N2CC1CC1(F)F.
What is the InChIKey of [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The InChIKey is HPMQTACAORBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-11-3-4-12(10-24)7-14(11)15-5-6-16-17(21-15)22(2)27(25,26)23(16)9-13-8-18(13,19)20/h3-7,13,24-26H,8-10H2,1-2H3.
What are the key properties of [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol has a molecular weight of 397.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol is sourced from PubChem (CID 71178884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).