methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate

C18H21ClFN3O3 — CID 134373281

IUPACmethyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C18H21ClFN3O3/c1-26-17(25)23-6-2-11(3-7-23)18(4-5-18)16(24)13-14(20)12(19)8-10-9-21-22-15(10)13/h8-9,11,16,24H,2-7H2,1H3,(H,21,22)
InChIKeyXZJFAMIPDXCAOM-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate

methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 134373281) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID134373281
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Namemethyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C18H21ClFN3O3/c1-26-17(25)23-6-2-11(3-7-23)18(4-5-18)16(24)13-14(20)12(19)8-10-9-21-22-15(10)13/h8-9,11,16,24H,2-7H2,1H3,(H,21,22)
InChIKeyXZJFAMIPDXCAOM-UHFFFAOYSA-N
XLogP3.65
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 134373281) is methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate is COC(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1.
What is the InChIKey of methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is XZJFAMIPDXCAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-26-17(25)23-6-2-11(3-7-23)18(4-5-18)16(24)13-14(20)12(19)8-10-9-21-22-15(10)13/h8-9,11,16,24H,2-7H2,1H3,(H,21,22).
What are the key properties of methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate?
methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(5-chloro-6-fluoro-1H-indazol-7-yl)-hydroxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 134373281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).