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

C19H21ClF3N3O2 — CID 134373418

IUPAC[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-16(11)14(15(13)21)17(27)19(22,23)12-4-6-26(7-5-12)18(28)10-2-1-3-10/h8-10,12,17,27H,1-7H2,(H,24,25)
InChIKeyFSNKEIRWIRZUNU-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.06
Rot. Bonds4

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

[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone (PubChem CID 134373418) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone
PubChem CID134373418
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-16(11)14(15(13)21)17(27)19(22,23)12-4-6-26(7-5-12)18(28)10-2-1-3-10/h8-10,12,17,27H,1-7H2,(H,24,25)
InChIKeyFSNKEIRWIRZUNU-UHFFFAOYSA-N
XLogP4.06
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone (CID 134373418) is [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is FSNKEIRWIRZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-16(11)14(15(13)21)17(27)19(22,23)12-4-6-26(7-5-12)18(28)10-2-1-3-10/h8-10,12,17,27H,1-7H2,(H,24,25).
What are the key properties of [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone?
[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 415.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 134373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).