3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C23H26FN3O4S2 — CID 162081657

IUPAC3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1
InChIInChI=1S/C23H26FN3O4S2/c1-14-8-18-17(21(9-14)33(29,30)16-2-3-16)12-26-27(18)19(10-15-4-6-31-7-5-15)20(28)11-23-25-13-22(24)32-23/h8-9,12-13,15-16,19H,2-7,10-11H2,1H3
InChIKeyZCKQSZMZFNGONU-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.05
Rot. Bonds8

About 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 162081657) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID162081657
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1
InChIInChI=1S/C23H26FN3O4S2/c1-14-8-18-17(21(9-14)33(29,30)16-2-3-16)12-26-27(18)19(10-15-4-6-31-7-5-15)20(28)11-23-25-13-22(24)32-23/h8-9,12-13,15-16,19H,2-7,10-11H2,1H3
InChIKeyZCKQSZMZFNGONU-UHFFFAOYSA-N
XLogP4.05
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.05
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
(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
methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
CID 70660422
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
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid
CID 87420182
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123810344
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 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 162081657) is 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is Cc1cc(S(=O)(=O)C2CC2)c2cnn(C(CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1.
What is the InChIKey of 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is ZCKQSZMZFNGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-14-8-18-17(21(9-14)33(29,30)16-2-3-16)12-26-27(18)19(10-15-4-6-31-7-5-15)20(28)11-23-25-13-22(24)32-23/h8-9,12-13,15-16,19H,2-7,10-11H2,1H3.
What are the key properties of 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 491.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 162081657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).