(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid

C20H17F4N5O3 — CID 137422309

IUPAC(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1)C(=O)O
InChIInChI=1S/C20H17F4N5O3/c1-2-13(18(30)31)7-12-3-6-17(25-9-12)20(23,24)19(32,10-29-11-26-27-28-29)15-5-4-14(21)8-16(15)22/h3-9,11,32H,2,10H2,1H3,(H,30,31)/b13-7+
InChIKeyXXAZXMRBMPSGOB-NTUHNPAUSA-N
MW451.38 g/mol
LogP2.90
Rot. Bonds8

About (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid

(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid (PubChem CID 137422309) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
PubChem CID137422309
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1)C(=O)O
InChIInChI=1S/C20H17F4N5O3/c1-2-13(18(30)31)7-12-3-6-17(25-9-12)20(23,24)19(32,10-29-11-26-27-28-29)15-5-4-14(21)8-16(15)22/h3-9,11,32H,2,10H2,1H3,(H,30,31)/b13-7+
InChIKeyXXAZXMRBMPSGOB-NTUHNPAUSA-N
XLogP2.90
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid (CID 137422309) is (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid is CC/C(=C\c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1)C(=O)O.
What is the InChIKey of (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid?
The InChIKey is XXAZXMRBMPSGOB-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-2-13(18(30)31)7-12-3-6-17(25-9-12)20(23,24)19(32,10-29-11-26-27-28-29)15-5-4-14(21)8-16(15)22/h3-9,11,32H,2,10H2,1H3,(H,30,31)/b13-7+.
What are the key properties of (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid?
(2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid has a molecular weight of 451.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]methylidene]butanoic acid is sourced from PubChem (CID 137422309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).