(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

C22H24F2N6O3 — CID 163237732

IUPAC(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(C#N)c2)C1
InChIInChI=1S/C22H24F2N6O3/c1-13(20(31)27-18-4-5-19(29-28-18)33-12-14-2-3-14)30-7-6-22(23,24)17(11-30)16-8-15(9-25)21(32)26-10-16/h4-5,8,10,13-14,17H,2-3,6-7,11-12H2,1H3,(H,26,32)(H,27,28,31)/t13-,17?/m0/s1
InChIKeyCMDTZVSYEPCJQC-CWQZNGJJSA-N
MW458.47 g/mol
LogP2.28
Rot. Bonds7

About (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide

(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 163237732) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
PubChem CID163237732
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(C#N)c2)C1
InChIInChI=1S/C22H24F2N6O3/c1-13(20(31)27-18-4-5-19(29-28-18)33-12-14-2-3-14)30-7-6-22(23,24)17(11-30)16-8-15(9-25)21(32)26-10-16/h4-5,8,10,13-14,17H,2-3,6-7,11-12H2,1H3,(H,26,32)(H,27,28,31)/t13-,17?/m0/s1
InChIKeyCMDTZVSYEPCJQC-CWQZNGJJSA-N
XLogP2.28
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The IUPAC name of (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 163237732) is (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is C[C@@H](C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(C#N)c2)C1.
What is the InChIKey of (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The InChIKey is CMDTZVSYEPCJQC-CWQZNGJJSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-13(20(31)27-18-4-5-19(29-28-18)33-12-14-2-3-14)30-7-6-22(23,24)17(11-30)16-8-15(9-25)21(32)26-10-16/h4-5,8,10,13-14,17H,2-3,6-7,11-12H2,1H3,(H,26,32)(H,27,28,31)/t13-,17?/m0/s1.
What are the key properties of (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
(2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 458.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-cyano-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).