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

C22H28F2N6O3 — CID 174231202

IUPAC2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CN)c2)C1
InChIInChI=1S/C22H28F2N6O3/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,2-3,6-7,9,11-12,25H2,1H3,(H,26,32)(H,27,28,31)
InChIKeyKEPNSNBRFYHZTK-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.86
Rot. Bonds8

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

2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 174231202) has the molecular formula C22H28F2N6O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
PubChem CID174231202
Molecular FormulaC22H28F2N6O3
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
SMILESCC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CN)c2)C1
InChIInChI=1S/C22H28F2N6O3/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,2-3,6-7,9,11-12,25H2,1H3,(H,26,32)(H,27,28,31)
InChIKeyKEPNSNBRFYHZTK-UHFFFAOYSA-N
XLogP1.86
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The IUPAC name of 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 174231202) is 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.
What is the SMILES notation for 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is CC(C(=O)Nc1ccc(OCC2CC2)nn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CN)c2)C1.
What is the InChIKey of 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The InChIKey is KEPNSNBRFYHZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3/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,2-3,6-7,9,11-12,25H2,1H3,(H,26,32)(H,27,28,31).
What are the key properties of 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 462.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 174231202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).