(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide

C22H29F2N5O3 — CID 163237907

IUPAC(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC(C)(C)C)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C22H29F2N5O3/c1-14(20(31)26-17-6-8-19(28-27-17)32-13-21(2,3)4)29-10-9-22(23,24)16(12-29)15-5-7-18(30)25-11-15/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,25,30)(H,26,27,31)/t14-,16+/m0/s1
InChIKeyUOVHXNXVLWXBCQ-GOEBONIOSA-N
MW449.50 g/mol
LogP3.04
Rot. Bonds6

About (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide

(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide (PubChem CID 163237907) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
PubChem CID163237907
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Name(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC(C)(C)C)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C22H29F2N5O3/c1-14(20(31)26-17-6-8-19(28-27-17)32-13-21(2,3)4)29-10-9-22(23,24)16(12-29)15-5-7-18(30)25-11-15/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,25,30)(H,26,27,31)/t14-,16+/m0/s1
InChIKeyUOVHXNXVLWXBCQ-GOEBONIOSA-N
XLogP3.04
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide (CID 163237907) is (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide is C[C@@H](C(=O)Nc1ccc(OCC(C)(C)C)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.
What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?
The InChIKey is UOVHXNXVLWXBCQ-GOEBONIOSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-14(20(31)26-17-6-8-19(28-27-17)32-13-21(2,3)4)29-10-9-22(23,24)16(12-29)15-5-7-18(30)25-11-15/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,25,30)(H,26,27,31)/t14-,16+/m0/s1.
What are the key properties of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide?
(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide has a molecular weight of 449.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2,2-dimethylpropoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).