2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C25H22F3N5O2 — CID 155451145

IUPAC2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESC=CC(F)(F)c1cc(Oc2ccnc(Nc3ccc(C(C)(C)O)nc3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C25H22F3N5O2/c1-4-25(27,28)21-14-23(33(32-21)19-8-6-5-7-18(19)26)35-17-11-12-29-22(13-17)31-16-9-10-20(30-15-16)24(2,3)34/h4-15,34H,1H2,2-3H3,(H,29,31)
InChIKeyMFEGFURKZPXLIY-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.84
Rot. Bonds8

About 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155451145) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155451145
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESC=CC(F)(F)c1cc(Oc2ccnc(Nc3ccc(C(C)(C)O)nc3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C25H22F3N5O2/c1-4-25(27,28)21-14-23(33(32-21)19-8-6-5-7-18(19)26)35-17-11-12-29-22(13-17)31-16-9-10-20(30-15-16)24(2,3)34/h4-15,34H,1H2,2-3H3,(H,29,31)
InChIKeyMFEGFURKZPXLIY-UHFFFAOYSA-N
XLogP5.84
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155451145) is 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is C=CC(F)(F)c1cc(Oc2ccnc(Nc3ccc(C(C)(C)O)nc3)c2)n(-c2ccccc2F)n1.
What is the InChIKey of 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is MFEGFURKZPXLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-4-25(27,28)21-14-23(33(32-21)19-8-6-5-7-18(19)26)35-17-11-12-29-22(13-17)31-16-9-10-20(30-15-16)24(2,3)34/h4-15,34H,1H2,2-3H3,(H,29,31).
What are the key properties of 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 481.48 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[3-(1,1-difluoroprop-2-enyl)-1-(2-fluorophenyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155451145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).