1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C19H12ClF4N7O2 — CID 71138974

IUPAC1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ncc(Cl)cn2)cn1
InChIInChI=1S/C19H12ClF4N7O2/c20-11-6-26-17(27-7-11)33-13-2-4-16(25-8-13)19(23,24)18(32,9-31-10-28-29-30-31)14-3-1-12(21)5-15(14)22/h1-8,10,32H,9H2
InChIKeySBCWXJIXBSJCBQ-UHFFFAOYSA-N
MW481.80 g/mol
LogP3.26
Rot. Bonds7

About 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138974) has the molecular formula C19H12ClF4N7O2 and a molecular weight of 481.80 g/mol. Its IUPAC name is 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138974
Molecular FormulaC19H12ClF4N7O2
Molecular Weight481.80 g/mol
Exact Mass481.07
IUPAC Name1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ncc(Cl)cn2)cn1
InChIInChI=1S/C19H12ClF4N7O2/c20-11-6-26-17(27-7-11)33-13-2-4-16(25-8-13)19(23,24)18(32,9-31-10-28-29-30-31)14-3-1-12(21)5-15(14)22/h1-8,10,32H,9H2
InChIKeySBCWXJIXBSJCBQ-UHFFFAOYSA-N
XLogP3.26
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138974) is 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ncc(Cl)cn2)cn1.
What is the InChIKey of 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is SBCWXJIXBSJCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N7O2/c20-11-6-26-17(27-7-11)33-13-2-4-16(25-8-13)19(23,24)18(32,9-31-10-28-29-30-31)14-3-1-12(21)5-15(14)22/h1-8,10,32H,9H2.
What are the key properties of 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 481.80 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloropyrimidin-2-yl)oxy-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).