1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone

C19H25ClFN3O3 — CID 134373544

IUPAC1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(C)(C)[C@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H25ClFN3O3/c1-19(2,12-4-6-24(7-5-12)14(25)10-27-3)18(26)15-16(21)13(20)8-11-9-22-23-17(11)15/h8-9,12,18,26H,4-7,10H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyUNWPGPZVLVUACW-GOSISDBHSA-N
MW397.88 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 134373544) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID134373544
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(C)(C)[C@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H25ClFN3O3/c1-19(2,12-4-6-24(7-5-12)14(25)10-27-3)18(26)15-16(21)13(20)8-11-9-22-23-17(11)15/h8-9,12,18,26H,4-7,10H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyUNWPGPZVLVUACW-GOSISDBHSA-N
XLogP3.30
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone (CID 134373544) is 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(C)(C)[C@H](O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is UNWPGPZVLVUACW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-19(2,12-4-6-24(7-5-12)14(25)10-27-3)18(26)15-16(21)13(20)8-11-9-22-23-17(11)15/h8-9,12,18,26H,4-7,10H2,1-3H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 397.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 134373544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).