N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide

C22H24F2N4O3 — CID 163237850

IUPACN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(OCC2CC2)nn1)[C@H]1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C22H24F2N4O3/c1-13(21(30)26-18-5-7-20(28-27-18)31-12-14-2-3-14)15-8-9-22(23,24)17(10-15)16-4-6-19(29)25-11-16/h4-7,11,14-15,17H,1-3,8-10,12H2,(H,25,29)(H,26,27,30)/t15-,17+/m0/s1
InChIKeyAALIKDQZOLXOAU-DOTOQJQBSA-N
MW430.46 g/mol
LogP3.67
Rot. Bonds7

About N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide

N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide (PubChem CID 163237850) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide
PubChem CID163237850
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC NameN-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(OCC2CC2)nn1)[C@H]1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C22H24F2N4O3/c1-13(21(30)26-18-5-7-20(28-27-18)31-12-14-2-3-14)15-8-9-22(23,24)17(10-15)16-4-6-19(29)25-11-16/h4-7,11,14-15,17H,1-3,8-10,12H2,(H,25,29)(H,26,27,30)/t15-,17+/m0/s1
InChIKeyAALIKDQZOLXOAU-DOTOQJQBSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide?
The IUPAC name of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide (CID 163237850) is N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide is C=C(C(=O)Nc1ccc(OCC2CC2)nn1)[C@H]1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.
What is the InChIKey of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide?
The InChIKey is AALIKDQZOLXOAU-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-13(21(30)26-18-5-7-20(28-27-18)31-12-14-2-3-14)15-8-9-22(23,24)17(10-15)16-4-6-19(29)25-11-16/h4-7,11,14-15,17H,1-3,8-10,12H2,(H,25,29)(H,26,27,30)/t15-,17+/m0/s1.
What are the key properties of N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide?
N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide has a molecular weight of 430.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylmethoxy)pyridazin-3-yl]-2-[(1S,3R)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 163237850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).