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

C23H22F3N5O3 — CID 163237642

IUPAC2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ccc(F)cc2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H22F3N5O3/c1-14(31-11-10-23(25,26)18(13-31)15-2-8-20(32)27-12-15)22(33)28-19-7-9-21(30-29-19)34-17-5-3-16(24)4-6-17/h2-9,12,14,18H,10-11,13H2,1H3,(H,27,32)(H,28,29,33)/t14?,18-/m1/s1
InChIKeyMWJIOANOKZZOMT-XPKAQORNSA-N
MW473.46 g/mol
LogP3.55
Rot. Bonds6

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

2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide (PubChem CID 163237642) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide
PubChem CID163237642
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ccc(F)cc2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C23H22F3N5O3/c1-14(31-11-10-23(25,26)18(13-31)15-2-8-20(32)27-12-15)22(33)28-19-7-9-21(30-29-19)34-17-5-3-16(24)4-6-17/h2-9,12,14,18H,10-11,13H2,1H3,(H,27,32)(H,28,29,33)/t14?,18-/m1/s1
InChIKeyMWJIOANOKZZOMT-XPKAQORNSA-N
XLogP3.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide?
The IUPAC name of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide (CID 163237642) is 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide is CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.
What is the InChIKey of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide?
The InChIKey is MWJIOANOKZZOMT-XPKAQORNSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-14(31-11-10-23(25,26)18(13-31)15-2-8-20(32)27-12-15)22(33)28-19-7-9-21(30-29-19)34-17-5-3-16(24)4-6-17/h2-9,12,14,18H,10-11,13H2,1H3,(H,27,32)(H,28,29,33)/t14?,18-/m1/s1.
What are the key properties of 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide?
2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide has a molecular weight of 473.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(4-fluorophenoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).