1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one

C26H30F3N5O3 — CID 171503935

IUPAC1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one
SMILESCCC(COC)C(=O)N1CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-3-16(15-37-2)26(36)34-8-6-33(7-9-34)18-4-5-22-20(11-18)23(14-31-32-22)30-13-17-10-19(35)12-21(24(17)27)25(28)29/h4-5,10-12,14,16,25,35H,3,6-9,13,15H2,1-2H3,(H,30,32)
InChIKeyDZAXUXYLQCLNMS-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.35
Rot. Bonds9

About 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one

1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one (PubChem CID 171503935) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one
PubChem CID171503935
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one
SMILESCCC(COC)C(=O)N1CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-3-16(15-37-2)26(36)34-8-6-33(7-9-34)18-4-5-22-20(11-18)23(14-31-32-22)30-13-17-10-19(35)12-21(24(17)27)25(28)29/h4-5,10-12,14,16,25,35H,3,6-9,13,15H2,1-2H3,(H,30,32)
InChIKeyDZAXUXYLQCLNMS-UHFFFAOYSA-N
XLogP4.35
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one?
The IUPAC name of 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one (CID 171503935) is 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one.
What is the SMILES notation for 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one?
The canonical SMILES for 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one is CCC(COC)C(=O)N1CCN(c2ccc3nncc(NCc4cc(O)cc(C(F)F)c4F)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one?
The InChIKey is DZAXUXYLQCLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-3-16(15-37-2)26(36)34-8-6-33(7-9-34)18-4-5-22-20(11-18)23(14-31-32-22)30-13-17-10-19(35)12-21(24(17)27)25(28)29/h4-5,10-12,14,16,25,35H,3,6-9,13,15H2,1-2H3,(H,30,32).
What are the key properties of 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one?
1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one has a molecular weight of 517.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]methylamino]cinnolin-6-yl]piperazin-1-yl]-2-(methoxymethyl)butan-1-one is sourced from PubChem (CID 171503935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).