1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C27H25F3N6O — CID 117092266

IUPAC1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)21-6-3-4-18(16-21)17-32-26(37)20-11-14-36(15-12-20)24-9-8-23(34-35-24)33-25-22-7-2-1-5-19(22)10-13-31-25/h1-10,13,16,20H,11-12,14-15,17H2,(H,32,37)(H,31,33,34)
InChIKeyUAKDVVLFNKRNHO-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.32
Rot. Bonds6

About 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 117092266) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID117092266
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)21-6-3-4-18(16-21)17-32-26(37)20-11-14-36(15-12-20)24-9-8-23(34-35-24)33-25-22-7-2-1-5-19(22)10-13-31-25/h1-10,13,16,20H,11-12,14-15,17H2,(H,32,37)(H,31,33,34)
InChIKeyUAKDVVLFNKRNHO-UHFFFAOYSA-N
XLogP5.32
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 117092266) is 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1.
What is the InChIKey of 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UAKDVVLFNKRNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c28-27(29,30)21-6-3-4-18(16-21)17-32-26(37)20-11-14-36(15-12-20)24-9-8-23(34-35-24)33-25-22-7-2-1-5-19(22)10-13-31-25/h1-10,13,16,20H,11-12,14-15,17H2,(H,32,37)(H,31,33,34).
What are the key properties of 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 117092266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).