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

C21H26F2N6O3 — CID 163237724

IUPAC(2S)-2-[(3S)-3-(5-amino-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@@H](c2c[nH]c(=O)c(N)c2)C1
InChIInChI=1S/C21H26F2N6O3/c1-12(19(30)26-17-4-5-18(28-27-17)32-11-13-2-3-13)29-7-6-21(22,23)15(10-29)14-8-16(24)20(31)25-9-14/h4-5,8-9,12-13,15H,2-3,6-7,10-11,24H2,1H3,(H,25,31)(H,26,27,30)/t12-,15+/m0/s1
InChIKeyHPGBPNUHPMMLBW-SWLSCSKDSA-N
MW448.47 g/mol
LogP1.99
Rot. Bonds7

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

(2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (PubChem CID 163237724) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide
PubChem CID163237724
Molecular FormulaC21H26F2N6O3
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC Name(2S)-2-[(3S)-3-(5-amino-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@@H](c2c[nH]c(=O)c(N)c2)C1
InChIInChI=1S/C21H26F2N6O3/c1-12(19(30)26-17-4-5-18(28-27-17)32-11-13-2-3-13)29-7-6-21(22,23)15(10-29)14-8-16(24)20(31)25-9-14/h4-5,8-9,12-13,15H,2-3,6-7,10-11,24H2,1H3,(H,25,31)(H,26,27,30)/t12-,15+/m0/s1
InChIKeyHPGBPNUHPMMLBW-SWLSCSKDSA-N
XLogP1.99
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-(5-amino-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-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The IUPAC name of (2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide (CID 163237724) is (2S)-2-[(3S)-3-(5-amino-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-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-(5-amino-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@@H](c2c[nH]c(=O)c(N)c2)C1.
What is the InChIKey of (2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
The InChIKey is HPGBPNUHPMMLBW-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c1-12(19(30)26-17-4-5-18(28-27-17)32-11-13-2-3-13)29-7-6-21(22,23)15(10-29)14-8-16(24)20(31)25-9-14/h4-5,8-9,12-13,15H,2-3,6-7,10-11,24H2,1H3,(H,25,31)(H,26,27,30)/t12-,15+/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide?
(2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide has a molecular weight of 448.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidin-1-yl]-N-[6-(cyclopropylmethoxy)pyridazin-3-yl]propanamide is sourced from PubChem (CID 163237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).