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

C21H25F2N5O3 — CID 163237893

IUPAC(2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCC2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C21H25F2N5O3/c1-13(20(30)25-17-6-8-19(27-26-17)31-15-3-2-4-15)28-10-9-21(22,23)16(12-28)14-5-7-18(29)24-11-14/h5-8,11,13,15-16H,2-4,9-10,12H2,1H3,(H,24,29)(H,25,26,30)/t13-,16+/m0/s1
InChIKeyMECGJBUKLXHBJK-XJKSGUPXSA-N
MW433.46 g/mol
LogP2.55
Rot. Bonds6

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

(2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide (PubChem CID 163237893) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
PubChem CID163237893
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name(2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCC2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIInChI=1S/C21H25F2N5O3/c1-13(20(30)25-17-6-8-19(27-26-17)31-15-3-2-4-15)28-10-9-21(22,23)16(12-28)14-5-7-18(29)24-11-14/h5-8,11,13,15-16H,2-4,9-10,12H2,1H3,(H,24,29)(H,25,26,30)/t13-,16+/m0/s1
InChIKeyMECGJBUKLXHBJK-XJKSGUPXSA-N
XLogP2.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide (CID 163237893) is (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCC2)nn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.
What is the InChIKey of (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
The InChIKey is MECGJBUKLXHBJK-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-13(20(30)25-17-6-8-19(27-26-17)31-15-3-2-4-15)28-10-9-21(22,23)16(12-28)14-5-7-18(29)24-11-14/h5-8,11,13,15-16H,2-4,9-10,12H2,1H3,(H,24,29)(H,25,26,30)/t13-,16+/m0/s1.
What are the key properties of (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide?
(2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide has a molecular weight of 433.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-cyclobutyloxypyridazin-3-yl)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 163237893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).