1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C20H13ClF4N6O — CID 71477460

IUPAC1-[5-(6-chloro-3-pyridinyl)-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(-c2ccc(Cl)nc2)cn1
InChIInChI=1S/C20H13ClF4N6O/c21-18-6-2-13(9-27-18)12-1-5-17(26-8-12)20(24,25)19(32,10-31-11-28-29-30-31)15-4-3-14(22)7-16(15)23/h1-9,11,32H,10H2
InChIKeyKHCDHCWFWPNGPL-UHFFFAOYSA-N
MW464.81 g/mol
LogP3.74
Rot. Bonds6

About 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71477460) has the molecular formula C20H13ClF4N6O and a molecular weight of 464.81 g/mol. Its IUPAC name is 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71477460
Molecular FormulaC20H13ClF4N6O
Molecular Weight464.81 g/mol
Exact Mass464.08
IUPAC Name1-[5-(6-chloro-3-pyridinyl)-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(-c2ccc(Cl)nc2)cn1
InChIInChI=1S/C20H13ClF4N6O/c21-18-6-2-13(9-27-18)12-1-5-17(26-8-12)20(24,25)19(32,10-31-11-28-29-30-31)15-4-3-14(22)7-16(15)23/h1-9,11,32H,10H2
InChIKeyKHCDHCWFWPNGPL-UHFFFAOYSA-N
XLogP3.74
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71477460) is 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(6-chloro-3-pyridinyl)-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(-c2ccc(Cl)nc2)cn1.
What is the InChIKey of 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is KHCDHCWFWPNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N6O/c21-18-6-2-13(9-27-18)12-1-5-17(26-8-12)20(24,25)19(32,10-31-11-28-29-30-31)15-4-3-14(22)7-16(15)23/h1-9,11,32H,10H2.
What are the key properties of 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 464.81 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-chloro-3-pyridinyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71477460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).