5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol

C27H31F2N5O2 — CID 154598797

IUPAC5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3ccnc(OC(F)F)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H31F2N5O2/c1-26-10-4-11-27(2,33-26)16-19(15-26)34(3)23-8-7-21(31-32-23)20-6-5-17(13-22(20)35)18-9-12-30-24(14-18)36-25(28)29/h5-9,12-14,19,25,33,35H,4,10-11,15-16H2,1-3H3/t19?,26-,27+
InChIKeyGZPWBCSEVYAAER-QYCURKDESA-N
MW495.57 g/mol
LogP5.40
Rot. Bonds6

About 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol

5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol (PubChem CID 154598797) has the molecular formula C27H31F2N5O2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol
PubChem CID154598797
Molecular FormulaC27H31F2N5O2
Molecular Weight495.57 g/mol
Exact Mass495.24
IUPAC Name5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3ccnc(OC(F)F)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2
InChIInChI=1S/C27H31F2N5O2/c1-26-10-4-11-27(2,33-26)16-19(15-26)34(3)23-8-7-21(31-32-23)20-6-5-17(13-22(20)35)18-9-12-30-24(14-18)36-25(28)29/h5-9,12-14,19,25,33,35H,4,10-11,15-16H2,1-3H3/t19?,26-,27+
InChIKeyGZPWBCSEVYAAER-QYCURKDESA-N
XLogP5.40
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The IUPAC name of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol (CID 154598797) is 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol is CN(c1ccc(-c2ccc(-c3ccnc(OC(F)F)c3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)N2.
What is the InChIKey of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The InChIKey is GZPWBCSEVYAAER-QYCURKDESA-N. The full InChI is InChI=1S/C27H31F2N5O2/c1-26-10-4-11-27(2,33-26)16-19(15-26)34(3)23-8-7-21(31-32-23)20-6-5-17(13-22(20)35)18-9-12-30-24(14-18)36-25(28)29/h5-9,12-14,19,25,33,35H,4,10-11,15-16H2,1-3H3/t19?,26-,27+.
What are the key properties of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol?
5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol has a molecular weight of 495.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]phenol is sourced from PubChem (CID 154598797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).