methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate

C20H24F2N2O6S — CID 70660422

IUPACmethyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(OC(F)F)cc21
InChIInChI=1S/C20H24F2N2O6S/c1-28-19(25)17(8-12-4-6-29-7-5-12)24-16-9-13(30-20(21)22)10-18(15(16)11-23-24)31(26,27)14-2-3-14/h9-12,14,17,20H,2-8H2,1H3
InChIKeyVYSKUSTYYRZPJP-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.10
Rot. Bonds8

About methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate

methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate (PubChem CID 70660422) has the molecular formula C20H24F2N2O6S and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
PubChem CID70660422
Molecular FormulaC20H24F2N2O6S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC Namemethyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(OC(F)F)cc21
InChIInChI=1S/C20H24F2N2O6S/c1-28-19(25)17(8-12-4-6-29-7-5-12)24-16-9-13(30-20(21)22)10-18(15(16)11-23-24)31(26,27)14-2-3-14/h9-12,14,17,20H,2-8H2,1H3
InChIKeyVYSKUSTYYRZPJP-UHFFFAOYSA-N
XLogP3.10
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162081657
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 158776974
(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 56968094
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
CID 161437252
3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
CID 159613667
methyl 3-cyclopentyl-2-(4-hydroxy-6-oxopyridazin-1-yl)propanoate
CID 66875430
CID 88879043
CID 88879043
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162231185
N-[3-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonyl-6-fluoroindazol-1-yl)-3-(oxan-4-yl)propyl]-2-hydroxybenzamide
CID 118619923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate (CID 70660422) is methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate is COC(=O)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(OC(F)F)cc21.
What is the InChIKey of methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate?
The InChIKey is VYSKUSTYYRZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O6S/c1-28-19(25)17(8-12-4-6-29-7-5-12)24-16-9-13(30-20(21)22)10-18(15(16)11-23-24)31(26,27)14-2-3-14/h9-12,14,17,20H,2-8H2,1H3.
What are the key properties of methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate?
methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate has a molecular weight of 458.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 70660422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).