3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole

C24H21ClF2N4O2 — CID 118972197

IUPAC3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Cl)cc(C4CCCO4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C24H21ClF2N4O2/c1-2-32-14-10-17(26)16(18(27)11-14)13-31-20-7-4-3-6-15(20)23(30-31)24-28-19(12-22(25)29-24)21-8-5-9-33-21/h3-4,6-7,10-12,21H,2,5,8-9,13H2,1H3
InChIKeyAYJHBZBPBBQNDX-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.72
Rot. Bonds6

About 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole

3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole (PubChem CID 118972197) has the molecular formula C24H21ClF2N4O2 and a molecular weight of 470.91 g/mol. Its IUPAC name is 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
PubChem CID118972197
Molecular FormulaC24H21ClF2N4O2
Molecular Weight470.91 g/mol
Exact Mass470.13
IUPAC Name3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Cl)cc(C4CCCO4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C24H21ClF2N4O2/c1-2-32-14-10-17(26)16(18(27)11-14)13-31-20-7-4-3-6-15(20)23(30-31)24-28-19(12-22(25)29-24)21-8-5-9-33-21/h3-4,6-7,10-12,21H,2,5,8-9,13H2,1H3
InChIKeyAYJHBZBPBBQNDX-UHFFFAOYSA-N
XLogP5.72
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The IUPAC name of 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole (CID 118972197) is 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The canonical SMILES for 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole is CCOc1cc(F)c(Cn2nc(-c3nc(Cl)cc(C4CCCO4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
The InChIKey is AYJHBZBPBBQNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O2/c1-2-32-14-10-17(26)16(18(27)11-14)13-31-20-7-4-3-6-15(20)23(30-31)24-28-19(12-22(25)29-24)21-8-5-9-33-21/h3-4,6-7,10-12,21H,2,5,8-9,13H2,1H3.
What are the key properties of 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole?
3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole has a molecular weight of 470.91 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole is sourced from PubChem (CID 118972197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).