(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one

C18H25N5O — CID 95331691

IUPAC(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C)n1[C@@H](C)C(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C18H25N5O/c1-13-6-7-14(2)23(13)15(3)18(24)22-11-8-16(9-12-22)20-17-5-4-10-19-21-17/h4-7,10,15-16H,8-9,11-12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyTXGSYHBXOGOKMQ-HNNXBMFYSA-N
MW327.43 g/mol
LogP2.56
Rot. Bonds4

About (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one

(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one (PubChem CID 95331691) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
PubChem CID95331691
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C)n1[C@@H](C)C(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C18H25N5O/c1-13-6-7-14(2)23(13)15(3)18(24)22-11-8-16(9-12-22)20-17-5-4-10-19-21-17/h4-7,10,15-16H,8-9,11-12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyTXGSYHBXOGOKMQ-HNNXBMFYSA-N
XLogP2.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95601742
(2R)-2-amino-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 120872870
3-amino-2-methyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503792
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 56778514
N-[(2R)-1-oxo-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]pent-4-en-2-yl]acetamide
CID 95601751
4-(methylamino)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 119879728
(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 136536011
N-[(2S)-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4-(pyridazin-3-ylamino)piperidine-1-carboxamide
CID 124619861
2-amino-2-phenyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 122084290
1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone
CID 144655820
piperidin-3-yl-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 119879720
[4-(pyridazin-3-ylamino)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119879739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one (CID 95331691) is (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one is Cc1ccc(C)n1[C@@H](C)C(=O)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
The InChIKey is TXGSYHBXOGOKMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-6-7-14(2)23(13)15(3)18(24)22-11-8-16(9-12-22)20-17-5-4-10-19-21-17/h4-7,10,15-16H,8-9,11-12H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one?
(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95331691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).