(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol

C26H28F2N6O2 — CID 156792714

IUPAC(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol
SMILESOC[C@H](O)Cn1cc(/C=C/c2n[nH]c3ccc(-c4ccc(CN5CCNCC5)c(F)c4F)cc23)cn1
InChIInChI=1S/C26H28F2N6O2/c27-25-19(14-33-9-7-29-8-10-33)2-4-21(26(25)28)18-3-6-24-22(11-18)23(31-32-24)5-1-17-12-30-34(13-17)15-20(36)16-35/h1-6,11-13,20,29,35-36H,7-10,14-16H2,(H,31,32)/b5-1+/t20-/m1/s1
InChIKeyWGTXYJOLCYALCI-CQIXNSIBSA-N
MW494.55 g/mol
LogP2.63
Rot. Bonds8

About (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 156792714) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol
PubChem CID156792714
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol
SMILESOC[C@H](O)Cn1cc(/C=C/c2n[nH]c3ccc(-c4ccc(CN5CCNCC5)c(F)c4F)cc23)cn1
InChIInChI=1S/C26H28F2N6O2/c27-25-19(14-33-9-7-29-8-10-33)2-4-21(26(25)28)18-3-6-24-22(11-18)23(31-32-24)5-1-17-12-30-34(13-17)15-20(36)16-35/h1-6,11-13,20,29,35-36H,7-10,14-16H2,(H,31,32)/b5-1+/t20-/m1/s1
InChIKeyWGTXYJOLCYALCI-CQIXNSIBSA-N
XLogP2.63
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol (CID 156792714) is (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol is OC[C@H](O)Cn1cc(/C=C/c2n[nH]c3ccc(-c4ccc(CN5CCNCC5)c(F)c4F)cc23)cn1.
What is the InChIKey of (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is WGTXYJOLCYALCI-CQIXNSIBSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-25-19(14-33-9-7-29-8-10-33)2-4-21(26(25)28)18-3-6-24-22(11-18)23(31-32-24)5-1-17-12-30-34(13-17)15-20(36)16-35/h1-6,11-13,20,29,35-36H,7-10,14-16H2,(H,31,32)/b5-1+/t20-/m1/s1.
What are the key properties of (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 494.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(E)-2-[5-[2,3-difluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 156792714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).