1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C21H17ClF4N6O — CID 89330179

IUPAC1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESC=C(/C=C\C(Cl)=C/N)c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H17ClF4N6O/c1-13(2-4-15(22)9-27)14-3-7-19(28-10-14)21(25,26)20(33,11-32-12-29-30-31-32)17-6-5-16(23)8-18(17)24/h2-10,12,33H,1,11,27H2/b4-2-,15-9+
InChIKeyFHPODJWIWIKCGD-WTDLEKSJSA-N
MW480.85 g/mol
LogP3.63
Rot. Bonds8

About 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 89330179) has the molecular formula C21H17ClF4N6O and a molecular weight of 480.85 g/mol. Its IUPAC name is 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID89330179
Molecular FormulaC21H17ClF4N6O
Molecular Weight480.85 g/mol
Exact Mass480.11
IUPAC Name1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESC=C(/C=C\C(Cl)=C/N)c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C21H17ClF4N6O/c1-13(2-4-15(22)9-27)14-3-7-19(28-10-14)21(25,26)20(33,11-32-12-29-30-31-32)17-6-5-16(23)8-18(17)24/h2-10,12,33H,1,11,27H2/b4-2-,15-9+
InChIKeyFHPODJWIWIKCGD-WTDLEKSJSA-N
XLogP3.63
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 89330179) is 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is C=C(/C=C\C(Cl)=C/N)c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is FHPODJWIWIKCGD-WTDLEKSJSA-N. The full InChI is InChI=1S/C21H17ClF4N6O/c1-13(2-4-15(22)9-27)14-3-7-19(28-10-14)21(25,26)20(33,11-32-12-29-30-31-32)17-6-5-16(23)8-18(17)24/h2-10,12,33H,1,11,27H2/b4-2-,15-9+.
What are the key properties of 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 480.85 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 89330179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).