4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol

C23H25F3N4O2 — CID 171503912

IUPAC4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(O)cc(C(F)F)c1F
InChIInChI=1S/C23H25F3N4O2/c1-13(16-10-15(31)11-18(21(16)24)22(25)26)28-20-12-27-29-19-4-3-14(9-17(19)20)23(32)5-7-30(2)8-6-23/h3-4,9-13,22,31-32H,5-8H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyVQRTUYUAWUYKMT-CYBMUJFWSA-N
MW446.47 g/mol
LogP4.50
Rot. Bonds5

About 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol (PubChem CID 171503912) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
PubChem CID171503912
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol
SMILESC[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(O)cc(C(F)F)c1F
InChIInChI=1S/C23H25F3N4O2/c1-13(16-10-15(31)11-18(21(16)24)22(25)26)28-20-12-27-29-19-4-3-14(9-17(19)20)23(32)5-7-30(2)8-6-23/h3-4,9-13,22,31-32H,5-8H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyVQRTUYUAWUYKMT-CYBMUJFWSA-N
XLogP4.50
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol (CID 171503912) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol is C[C@@H](Nc1cnnc2ccc(C3(O)CCN(C)CC3)cc12)c1cc(O)cc(C(F)F)c1F.
What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
The InChIKey is VQRTUYUAWUYKMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13(16-10-15(31)11-18(21(16)24)22(25)26)28-20-12-27-29-19-4-3-14(9-17(19)20)23(32)5-7-30(2)8-6-23/h3-4,9-13,22,31-32H,5-8H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol?
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol has a molecular weight of 446.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluoro-5-hydroxyphenyl]ethyl]amino]cinnolin-6-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 171503912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).