4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C17H21F3N6O2 — CID 175839669

IUPAC4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Cn1ccc(C(=O)N2CCNCC2)c1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H21F3N6O2/c1-11(23-13-8-22-24-15(27)14(13)17(18,19)20)9-25-5-2-12(10-25)16(28)26-6-3-21-4-7-26/h2,5,8,10-11,21H,3-4,6-7,9H2,1H3,(H2,23,24,27)
InChIKeyYFWLVEVAPZRKCU-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.14
Rot. Bonds5

About 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175839669) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID175839669
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(Cn1ccc(C(=O)N2CCNCC2)c1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H21F3N6O2/c1-11(23-13-8-22-24-15(27)14(13)17(18,19)20)9-25-5-2-12(10-25)16(28)26-6-3-21-4-7-26/h2,5,8,10-11,21H,3-4,6-7,9H2,1H3,(H2,23,24,27)
InChIKeyYFWLVEVAPZRKCU-UHFFFAOYSA-N
XLogP1.14
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]piperazin-2-yl]acetate
CID 167442375
2-[(2S)-1-[1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyrrole-3-carbonyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetamide
CID 167442413
4-[1-[2-methyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175390409
6-chloro-2-oxo-1-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
CID 167472161
4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173452
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
CID 146219517
4-[1-(dichloromethoxy)propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175845860
4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219077
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
4-[[(2S)-1-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 166132304
(E)-N-hydroxy-3-[4-[[2-[4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]phenyl]prop-2-enamide
CID 171038089

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175839669) is 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(Cn1ccc(C(=O)N2CCNCC2)c1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is YFWLVEVAPZRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-11(23-13-8-22-24-15(27)14(13)17(18,19)20)9-25-5-2-12(10-25)16(28)26-6-3-21-4-7-26/h2,5,8,10-11,21H,3-4,6-7,9H2,1H3,(H2,23,24,27).
What are the key properties of 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 398.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(piperazine-1-carbonyl)pyrrol-1-yl]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).