2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C19H17ClF3N5O2 — CID 71138837

IUPAC2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C19H17ClF3N5O2/c20-13-3-5-15(16(21)7-13)18(29,10-28-11-25-26-27-28)19(22,23)17-6-4-14(8-24-17)30-9-12-1-2-12/h3-8,11-12,29H,1-2,9-10H2
InChIKeyIBSHAOKIUAYJML-UHFFFAOYSA-N
MW439.83 g/mol
LogP3.33
Rot. Bonds8

About 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138837) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138837
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C19H17ClF3N5O2/c20-13-3-5-15(16(21)7-13)18(29,10-28-11-25-26-27-28)19(22,23)17-6-4-14(8-24-17)30-9-12-1-2-12/h3-8,11-12,29H,1-2,9-10H2
InChIKeyIBSHAOKIUAYJML-UHFFFAOYSA-N
XLogP3.33
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138837) is 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is IBSHAOKIUAYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c20-13-3-5-15(16(21)7-13)18(29,10-28-11-25-26-27-28)19(22,23)17-6-4-14(8-24-17)30-9-12-1-2-12/h3-8,11-12,29H,1-2,9-10H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 439.83 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).