2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol

C17H23F2N3O3S — CID 71116701

IUPAC2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol
SMILESCC1C(c2ccc3c(n2)N(C)S(=O)(=O)N3CC2CC2(F)F)C1C(C)(C)O
InChIInChI=1S/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3
InChIKeyXKZJGPAQRAEUDQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol

2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol (PubChem CID 71116701) has the molecular formula C17H23F2N3O3S and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol
PubChem CID71116701
Molecular FormulaC17H23F2N3O3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol
SMILESCC1C(c2ccc3c(n2)N(C)S(=O)(=O)N3CC2CC2(F)F)C1C(C)(C)O
InChIInChI=1S/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3
InChIKeyXKZJGPAQRAEUDQ-UHFFFAOYSA-N
XLogP2.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol?
The IUPAC name of 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol (CID 71116701) is 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol.
What is the SMILES notation for 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol?
The canonical SMILES for 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol is CC1C(c2ccc3c(n2)N(C)S(=O)(=O)N3CC2CC2(F)F)C1C(C)(C)O.
What is the InChIKey of 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol?
The InChIKey is XKZJGPAQRAEUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3S/c1-9-13(14(9)16(2,3)23)11-5-6-12-15(20-11)21(4)26(24,25)22(12)8-10-7-17(10,18)19/h5-6,9-10,13-14,23H,7-8H2,1-4H3.
What are the key properties of 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol?
2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol has a molecular weight of 387.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-3-methylcyclopropyl]propan-2-ol is sourced from PubChem (CID 71116701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).