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

C24H25F2N5O3 — CID 163237817

IUPAC(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)pyridazin-3-yl]propanamide
SMILESCc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2CCC(F)(F)[C@@H](c3ccc(=O)[nH]c3)C2)nn1
InChIInChI=1S/C24H25F2N5O3/c1-15-5-3-4-6-19(15)34-22-10-8-20(29-30-22)28-23(33)16(2)31-12-11-24(25,26)18(14-31)17-7-9-21(32)27-13-17/h3-10,13,16,18H,11-12,14H2,1-2H3,(H,27,32)(H,28,29,33)/t16-,18+/m0/s1
InChIKeyIABBPLOBEHDJHR-FUHWJXTLSA-N
MW469.49 g/mol
LogP3.72
Rot. Bonds6

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

(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)pyridazin-3-yl]propanamide (PubChem CID 163237817) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 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-methylphenoxy)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-methylphenoxy)pyridazin-3-yl]propanamide
PubChem CID163237817
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)pyridazin-3-yl]propanamide
SMILESCc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2CCC(F)(F)[C@@H](c3ccc(=O)[nH]c3)C2)nn1
InChIInChI=1S/C24H25F2N5O3/c1-15-5-3-4-6-19(15)34-22-10-8-20(29-30-22)28-23(33)16(2)31-12-11-24(25,26)18(14-31)17-7-9-21(32)27-13-17/h3-10,13,16,18H,11-12,14H2,1-2H3,(H,27,32)(H,28,29,33)/t16-,18+/m0/s1
InChIKeyIABBPLOBEHDJHR-FUHWJXTLSA-N
XLogP3.72
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylphenoxy)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-methylphenoxy)pyridazin-3-yl]propanamide (CID 163237817) is (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)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-methylphenoxy)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-methylphenoxy)pyridazin-3-yl]propanamide is Cc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2CCC(F)(F)[C@@H](c3ccc(=O)[nH]c3)C2)nn1.
What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)pyridazin-3-yl]propanamide?
The InChIKey is IABBPLOBEHDJHR-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-15-5-3-4-6-19(15)34-22-10-8-20(29-30-22)28-23(33)16(2)31-12-11-24(25,26)18(14-31)17-7-9-21(32)27-13-17/h3-10,13,16,18H,11-12,14H2,1-2H3,(H,27,32)(H,28,29,33)/t16-,18+/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-methylphenoxy)pyridazin-3-yl]propanamide?
(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[6-(2-methylphenoxy)pyridazin-3-yl]propanamide has a molecular weight of 469.49 g/mol, XLogP of 3.72, 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-methylphenoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).