1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone

C18H21ClFN3O2 — CID 134373274

IUPAC1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-10(24)23-6-2-12(3-7-23)18(4-5-18)17(25)14-15(20)13(19)8-11-9-21-22-16(11)14/h8-9,12,17,25H,2-7H2,1H3,(H,21,22)
InChIKeyDYDBEWQLJCMMOH-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.43
Rot. Bonds3

About 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone

1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone (PubChem CID 134373274) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone
PubChem CID134373274
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C18H21ClFN3O2/c1-10(24)23-6-2-12(3-7-23)18(4-5-18)17(25)14-15(20)13(19)8-11-9-21-22-16(11)14/h8-9,12,17,25H,2-7H2,1H3,(H,21,22)
InChIKeyDYDBEWQLJCMMOH-UHFFFAOYSA-N
XLogP3.43
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone (CID 134373274) is 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1.
What is the InChIKey of 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone?
The InChIKey is DYDBEWQLJCMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-10(24)23-6-2-12(3-7-23)18(4-5-18)17(25)14-15(20)13(19)8-11-9-21-22-16(11)14/h8-9,12,17,25H,2-7H2,1H3,(H,21,22).
What are the key properties of 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone?
1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone has a molecular weight of 365.84 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134373274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).