methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate

C23H23ClFN3O3 — CID 118284024

IUPACmethyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2nn(C(=O)c3c(C)cccc3Cl)c3cccc(F)c23)C[C@@H]1C
InChIInChI=1S/C23H23ClFN3O3/c1-13-6-4-7-16(24)19(13)22(29)28-18-9-5-8-17(25)20(18)21(26-28)27-11-10-15(14(2)12-27)23(30)31-3/h4-9,14-15H,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyAWELTQWGEZIJGX-GJZGRUSLSA-N
MW443.91 g/mol
LogP4.46
Rot. Bonds3

About methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate

methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate (PubChem CID 118284024) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate
PubChem CID118284024
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Namemethyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2nn(C(=O)c3c(C)cccc3Cl)c3cccc(F)c23)C[C@@H]1C
InChIInChI=1S/C23H23ClFN3O3/c1-13-6-4-7-16(24)19(13)22(29)28-18-9-5-8-17(25)20(18)21(26-28)27-11-10-15(14(2)12-27)23(30)31-3/h4-9,14-15H,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyAWELTQWGEZIJGX-GJZGRUSLSA-N
XLogP4.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate (CID 118284024) is methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate is COC(=O)[C@H]1CCN(c2nn(C(=O)c3c(C)cccc3Cl)c3cccc(F)c23)C[C@@H]1C.
What is the InChIKey of methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate?
The InChIKey is AWELTQWGEZIJGX-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-13-6-4-7-16(24)19(13)22(29)28-18-9-5-8-17(25)20(18)21(26-28)27-11-10-15(14(2)12-27)23(30)31-3/h4-9,14-15H,10-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate?
methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate has a molecular weight of 443.91 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-[1-(2-chloro-6-methylbenzoyl)-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118284024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).