(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide

C18H20ClFN4O2 — CID 95706094

IUPAC(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)n1ncc(N2CCCCC2)c(Cl)c1=O
InChIInChI=1S/C18H20ClFN4O2/c1-12(17(25)22-14-7-5-6-13(20)10-14)24-18(26)16(19)15(11-21-24)23-8-3-2-4-9-23/h5-7,10-12H,2-4,8-9H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyXWZTYVVPSQQKHW-LBPRGKRZSA-N
MW378.84 g/mol
LogP3.23
Rot. Bonds4

About (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide

(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide (PubChem CID 95706094) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide
PubChem CID95706094
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)n1ncc(N2CCCCC2)c(Cl)c1=O
InChIInChI=1S/C18H20ClFN4O2/c1-12(17(25)22-14-7-5-6-13(20)10-14)24-18(26)16(19)15(11-21-24)23-8-3-2-4-9-23/h5-7,10-12H,2-4,8-9H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyXWZTYVVPSQQKHW-LBPRGKRZSA-N
XLogP3.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-methylphenyl)propanamide
CID 95706061
(2R)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(4-fluorophenyl)propanamide
CID 95706060
(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(2-methylphenyl)propanamide
CID 95713371
2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(2-methylphenyl)propanamide
CID 56919967
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-fluorophenyl)propanamide
CID 17034808
(2S)-N-(3-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062251
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide (CID 95706094) is (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(F)c1)n1ncc(N2CCCCC2)c(Cl)c1=O.
What is the InChIKey of (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide?
The InChIKey is XWZTYVVPSQQKHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-12(17(25)22-14-7-5-6-13(20)10-14)24-18(26)16(19)15(11-21-24)23-8-3-2-4-9-23/h5-7,10-12H,2-4,8-9H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide?
(2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide has a molecular weight of 378.84 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-6-oxo-4-piperidin-1-ylpyridazin-1-yl)-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 95706094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).