1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol

C23H20F2N8O — CID 175970473

IUPAC1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol
SMILESCc1cc(C(F)F)nn1-c1cc(-n2cnc3cc(Nc4cccnn4)cnc32)ccc1C(C)O
InChIInChI=1S/C23H20F2N8O/c1-13-8-18(22(24)25)31-33(13)20-10-16(5-6-17(20)14(2)34)32-12-27-19-9-15(11-26-23(19)32)29-21-4-3-7-28-30-21/h3-12,14,22,34H,1-2H3,(H,29,30)
InChIKeyJHSFUJJZMSMPRU-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.44
Rot. Bonds6

About 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol

1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol (PubChem CID 175970473) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol
PubChem CID175970473
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol
SMILESCc1cc(C(F)F)nn1-c1cc(-n2cnc3cc(Nc4cccnn4)cnc32)ccc1C(C)O
InChIInChI=1S/C23H20F2N8O/c1-13-8-18(22(24)25)31-33(13)20-10-16(5-6-17(20)14(2)34)32-12-27-19-9-15(11-26-23(19)32)29-21-4-3-7-28-30-21/h3-12,14,22,34H,1-2H3,(H,29,30)
InChIKeyJHSFUJJZMSMPRU-UHFFFAOYSA-N
XLogP4.44
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol (CID 175970473) is 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol is Cc1cc(C(F)F)nn1-c1cc(-n2cnc3cc(Nc4cccnn4)cnc32)ccc1C(C)O.
What is the InChIKey of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol?
The InChIKey is JHSFUJJZMSMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c1-13-8-18(22(24)25)31-33(13)20-10-16(5-6-17(20)14(2)34)32-12-27-19-9-15(11-26-23(19)32)29-21-4-3-7-28-30-21/h3-12,14,22,34H,1-2H3,(H,29,30).
What are the key properties of 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol?
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol has a molecular weight of 462.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-4-[6-(pyridazin-3-ylamino)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanol is sourced from PubChem (CID 175970473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).