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

C18H19F2N3O3S — CID 67409954

IUPAC[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[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/C18H19F2N3O3S/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/h3-7,13,24H,8-10H2,1-2H3
InChIKeyKBNAIPFQTCABCX-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.71
Rot. Bonds4

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

[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol (PubChem CID 67409954) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol
PubChem CID67409954
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[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/C18H19F2N3O3S/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/h3-7,13,24H,8-10H2,1-2H3
InChIKeyKBNAIPFQTCABCX-UHFFFAOYSA-N
XLogP2.71
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The IUPAC name of [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol (CID 67409954) is [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[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]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The canonical SMILES for [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[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]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
The InChIKey is KBNAIPFQTCABCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/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/h3-7,13,24H,8-10H2,1-2H3.
What are the key properties of [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol?
[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol has a molecular weight of 395.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methanol is sourced from PubChem (CID 67409954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).