[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol

C26H20F3N5O2 — CID 91438895

IUPAC[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol
SMILESCOC(O)c1ccccc1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cc(F)ccc1F
InChIInChI=1S/C26H20F3N5O2/c1-14-23(15-11-19(29)24-21(12-15)30-9-10-31-24)25(32-20-6-4-3-5-17(20)26(35)36-2)34(33-14)22-13-16(27)7-8-18(22)28/h3-13,26,32,35H,1-2H3
InChIKeyIHVMKJCEAYDSST-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.59
Rot. Bonds6

About [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol

[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol (PubChem CID 91438895) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol.

Molecular Properties

Compound Name[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol
PubChem CID91438895
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol
SMILESCOC(O)c1ccccc1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cc(F)ccc1F
InChIInChI=1S/C26H20F3N5O2/c1-14-23(15-11-19(29)24-21(12-15)30-9-10-31-24)25(32-20-6-4-3-5-17(20)26(35)36-2)34(33-14)22-13-16(27)7-8-18(22)28/h3-13,26,32,35H,1-2H3
InChIKeyIHVMKJCEAYDSST-UHFFFAOYSA-N
XLogP5.59
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol?
The IUPAC name of [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol (CID 91438895) is [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol.
What is the SMILES notation for [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol?
The canonical SMILES for [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol is COC(O)c1ccccc1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cc(F)ccc1F.
What is the InChIKey of [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol?
The InChIKey is IHVMKJCEAYDSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-14-23(15-11-19(29)24-21(12-15)30-9-10-31-24)25(32-20-6-4-3-5-17(20)26(35)36-2)34(33-14)22-13-16(27)7-8-18(22)28/h3-13,26,32,35H,1-2H3.
What are the key properties of [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol?
[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol has a molecular weight of 491.47 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol is sourced from PubChem (CID 91438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).