2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol

C23H16F7N5O2S — CID 162570377

IUPAC2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
SMILESOC(c1ccc(C#Cc2ccc(C(F)(F)C(O)(CN3C=NNN3)c3ccc(F)cc3F)nc2)s1)C(F)(F)F
InChIInChI=1S/C23H16F7N5O2S/c24-14-3-6-16(17(25)9-14)21(37,11-35-12-32-33-34-35)22(26,27)19-8-2-13(10-31-19)1-4-15-5-7-18(38-15)20(36)23(28,29)30/h2-3,5-10,12,20,33-34,36-37H,11H2
InChIKeyQZAFCXMBFBDHFV-UHFFFAOYSA-N
MW559.47 g/mol
LogP3.66
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol

2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 162570377) has the molecular formula C23H16F7N5O2S and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
PubChem CID162570377
Molecular FormulaC23H16F7N5O2S
Molecular Weight559.47 g/mol
Exact Mass559.09
IUPAC Name2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
SMILESOC(c1ccc(C#Cc2ccc(C(F)(F)C(O)(CN3C=NNN3)c3ccc(F)cc3F)nc2)s1)C(F)(F)F
InChIInChI=1S/C23H16F7N5O2S/c24-14-3-6-16(17(25)9-14)21(37,11-35-12-32-33-34-35)22(26,27)19-8-2-13(10-31-19)1-4-15-5-7-18(38-15)20(36)23(28,29)30/h2-3,5-10,12,20,33-34,36-37H,11H2
InChIKeyQZAFCXMBFBDHFV-UHFFFAOYSA-N
XLogP3.66
TPSA93.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (CID 162570377) is 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is OC(c1ccc(C#Cc2ccc(C(F)(F)C(O)(CN3C=NNN3)c3ccc(F)cc3F)nc2)s1)C(F)(F)F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
The InChIKey is QZAFCXMBFBDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N5O2S/c24-14-3-6-16(17(25)9-14)21(37,11-35-12-32-33-34-35)22(26,27)19-8-2-13(10-31-19)1-4-15-5-7-18(38-15)20(36)23(28,29)30/h2-3,5-10,12,20,33-34,36-37H,11H2.
What are the key properties of 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 559.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 162570377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).