1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

C23H25F3N4O2 — CID 171503936

IUPAC1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc3nncc(NCc4cccc(C(F)(F)CO)c4F)c3c2)CC1
InChIInChI=1S/C23H25F3N4O2/c1-22(32)7-9-30(10-8-22)16-5-6-19-17(11-16)20(13-28-29-19)27-12-15-3-2-4-18(21(15)24)23(25,26)14-31/h2-6,11,13,31-32H,7-10,12,14H2,1H3,(H,27,29)
InChIKeyYGWMXSRSGCSYQY-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol

1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (PubChem CID 171503936) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
PubChem CID171503936
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2ccc3nncc(NCc4cccc(C(F)(F)CO)c4F)c3c2)CC1
InChIInChI=1S/C23H25F3N4O2/c1-22(32)7-9-30(10-8-22)16-5-6-19-17(11-16)20(13-28-29-19)27-12-15-3-2-4-18(21(15)24)23(25,26)14-31/h2-6,11,13,31-32H,7-10,12,14H2,1H3,(H,27,29)
InChIKeyYGWMXSRSGCSYQY-UHFFFAOYSA-N
XLogP3.82
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol (CID 171503936) is 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is CC1(O)CCN(c2ccc3nncc(NCc4cccc(C(F)(F)CO)c4F)c3c2)CC1.
What is the InChIKey of 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
The InChIKey is YGWMXSRSGCSYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-22(32)7-9-30(10-8-22)16-5-6-19-17(11-16)20(13-28-29-19)27-12-15-3-2-4-18(21(15)24)23(25,26)14-31/h2-6,11,13,31-32H,7-10,12,14H2,1H3,(H,27,29).
What are the key properties of 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol?
1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol has a molecular weight of 446.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]methylamino]cinnolin-6-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 171503936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).