6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile

C22H15ClF3N7O2 — CID 71138944

IUPAC6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(COc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(Cl)cc3F)nc2)nc1
InChIInChI=1S/C22H15ClF3N7O2/c23-15-2-5-18(19(24)7-15)21(34,12-33-13-30-31-32-33)22(25,26)20-6-4-17(10-29-20)35-11-16-3-1-14(8-27)9-28-16/h1-7,9-10,13,34H,11-12H2
InChIKeyBRNMQLQVQULDIM-UHFFFAOYSA-N
MW501.86 g/mol
LogP3.39
Rot. Bonds8

About 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile

6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 71138944) has the molecular formula C22H15ClF3N7O2 and a molecular weight of 501.86 g/mol. Its IUPAC name is 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile
PubChem CID71138944
Molecular FormulaC22H15ClF3N7O2
Molecular Weight501.86 g/mol
Exact Mass501.09
IUPAC Name6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(COc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(Cl)cc3F)nc2)nc1
InChIInChI=1S/C22H15ClF3N7O2/c23-15-2-5-18(19(24)7-15)21(34,12-33-13-30-31-32-33)22(25,26)20-6-4-17(10-29-20)35-11-16-3-1-14(8-27)9-28-16/h1-7,9-10,13,34H,11-12H2
InChIKeyBRNMQLQVQULDIM-UHFFFAOYSA-N
XLogP3.39
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.86
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile (CID 71138944) is 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile is N#Cc1ccc(COc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(Cl)cc3F)nc2)nc1.
What is the InChIKey of 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
The InChIKey is BRNMQLQVQULDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O2/c23-15-2-5-18(19(24)7-15)21(34,12-33-13-30-31-32-33)22(25,26)20-6-4-17(10-29-20)35-11-16-3-1-14(8-27)9-28-16/h1-7,9-10,13,34H,11-12H2.
What are the key properties of 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile?
6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 501.86 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[2-(4-chloro-2-fluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71138944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).