6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile

C25H30F3N7O2 — CID 171492870

IUPAC6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile
SMILESCC1CN(C(=O)CCN(C)C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(CCc2ccc(C#N)cn2)N1
InChIInChI=1S/C25H30F3N7O2/c1-15-13-35(14-18(31-15)6-5-17-4-3-16(11-29)12-30-17)21(36)9-10-34(2)20-8-7-19-22(25(26,27)28)24(37)33-32-23(19)20/h3-4,12,15,18,20,31H,5-10,13-14H2,1-2H3,(H,33,37)
InChIKeyFDMBYBOBOFXNKZ-UHFFFAOYSA-N
MW517.56 g/mol
LogP2.19
Rot. Bonds7

About 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile

6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 171492870) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile
PubChem CID171492870
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Name6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile
SMILESCC1CN(C(=O)CCN(C)C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(CCc2ccc(C#N)cn2)N1
InChIInChI=1S/C25H30F3N7O2/c1-15-13-35(14-18(31-15)6-5-17-4-3-16(11-29)12-30-17)21(36)9-10-34(2)20-8-7-19-22(25(26,27)28)24(37)33-32-23(19)20/h3-4,12,15,18,20,31H,5-10,13-14H2,1-2H3,(H,33,37)
InChIKeyFDMBYBOBOFXNKZ-UHFFFAOYSA-N
XLogP2.19
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10004065
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
3-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3241660
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-cyclopentyl-4-oxoquinolizine-3-carboxamide
CID 53236889
1-[(4-cyano-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-(2,2-difluorocyclohexyl)-4-oxoquinolizine-3-carboxamide
CID 53238005
1,5-dimethyl-6-oxo-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-3-carboxamide
CID 177051372
Sdccgsbi-0114488.P001
CID 29149728
6-oxo-3-pyridin-4-yl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyridazine-5-carboxamide
CID 59018008
N-[1-(4-fluorophenyl)ethyl]-6-oxo-3-pyridin-4-yl-1H-pyridazine-5-carboxamide
CID 59018073
N-[(S)-(3-fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 71165365

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile (CID 171492870) is 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile is CC1CN(C(=O)CCN(C)C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(CCc2ccc(C#N)cn2)N1.
What is the InChIKey of 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is FDMBYBOBOFXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-15-13-35(14-18(31-15)6-5-17-4-3-16(11-29)12-30-17)21(36)9-10-34(2)20-8-7-19-22(25(26,27)28)24(37)33-32-23(19)20/h3-4,12,15,18,20,31H,5-10,13-14H2,1-2H3,(H,33,37).
What are the key properties of 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile?
6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 517.56 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-methyl-4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-2-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 171492870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).