2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol

C22H23F2N5O — CID 170042774

IUPAC2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)N([C@@H]1CCC(F)(F)C1)CCCC2
InChIInChI=1S/C22H23F2N5O/c23-22(24)8-7-17(14-22)28-10-2-1-4-15-12-19(26-27-21(15)28)18-6-5-16(13-20(18)30)29-11-3-9-25-29/h3,5-6,9,11-13,17,30H,1-2,4,7-8,10,14H2/t17-/m1/s1
InChIKeyYDMSRRFMLKPIJW-QGZVFWFLSA-N
MW411.46 g/mol
LogP4.37
Rot. Bonds3

About 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol

2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol (PubChem CID 170042774) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol.

Molecular Properties

Compound Name2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol
PubChem CID170042774
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol
SMILESOc1cc(-n2cccn2)ccc1-c1cc2c(nn1)N([C@@H]1CCC(F)(F)C1)CCCC2
InChIInChI=1S/C22H23F2N5O/c23-22(24)8-7-17(14-22)28-10-2-1-4-15-12-19(26-27-21(15)28)18-6-5-16(13-20(18)30)29-11-3-9-25-29/h3,5-6,9,11-13,17,30H,1-2,4,7-8,10,14H2/t17-/m1/s1
InChIKeyYDMSRRFMLKPIJW-QGZVFWFLSA-N
XLogP4.37
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol?
The IUPAC name of 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol (CID 170042774) is 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol.
What is the SMILES notation for 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol?
The canonical SMILES for 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol is Oc1cc(-n2cccn2)ccc1-c1cc2c(nn1)N([C@@H]1CCC(F)(F)C1)CCCC2.
What is the InChIKey of 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol?
The InChIKey is YDMSRRFMLKPIJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F2N5O/c23-22(24)8-7-17(14-22)28-10-2-1-4-15-12-19(26-27-21(15)28)18-6-5-16(13-20(18)30)29-11-3-9-25-29/h3,5-6,9,11-13,17,30H,1-2,4,7-8,10,14H2/t17-/m1/s1.
What are the key properties of 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol?
2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol has a molecular weight of 411.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol is sourced from PubChem (CID 170042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).