1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone

C17H17ClF3N3O3 — CID 139528480

IUPAC1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(=O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H17ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10H,2-5,8H2,1H3,(H,22,23)
InChIKeyKTCSCZFQGPGELJ-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.06
Rot. Bonds5

About 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone

1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone (PubChem CID 139528480) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone
PubChem CID139528480
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(=O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H17ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10H,2-5,8H2,1H3,(H,22,23)
InChIKeyKTCSCZFQGPGELJ-UHFFFAOYSA-N
XLogP3.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-oxoethyl]-N-(3,3,3-trifluoropropyl)piperidine-1-carboxamide
CID 139528504
1-[4-[(2R)-2-(9,10-diazatricyclo[6.3.0.03,6]undeca-1,3(6),7,10-tetraen-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
CID 134410312
2-methoxy-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95817389
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 134373971
1-[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 134373837
tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 134368006
2-methoxy-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 75131750
1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-(diethylamino)ethanone
CID 139532855
2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95850242
6-chloro-N-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 106551335
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(cyanomethyl)piperidine-1-carboxamide
CID 142311847
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 134373824

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone (CID 139528480) is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone is COCC(=O)N1CCC(C(F)(F)C(=O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone?
The InChIKey is KTCSCZFQGPGELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10H,2-5,8H2,1H3,(H,22,23).
What are the key properties of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone?
1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone has a molecular weight of 403.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 139528480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).