N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide

C17H19F3N4O — CID 171725663

IUPACN-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESCCC(NCc1ccc(CNC(=O)c2ccnnc2)cc1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-2-15(17(18,19)20)21-9-12-3-5-13(6-4-12)10-22-16(25)14-7-8-23-24-11-14/h3-8,11,15,21H,2,9-10H2,1H3,(H,22,25)
InChIKeySGROYMMLJSDOIC-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.84
Rot. Bonds7

About N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide

N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 171725663) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide
PubChem CID171725663
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC NameN-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESCCC(NCc1ccc(CNC(=O)c2ccnnc2)cc1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O/c1-2-15(17(18,19)20)21-9-12-3-5-13(6-4-12)10-22-16(25)14-7-8-23-24-11-14/h3-8,11,15,21H,2,9-10H2,1H3,(H,22,25)
InChIKeySGROYMMLJSDOIC-UHFFFAOYSA-N
XLogP2.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide (CID 171725663) is N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide is CCC(NCc1ccc(CNC(=O)c2ccnnc2)cc1)C(F)(F)F.
What is the InChIKey of N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide?
The InChIKey is SGROYMMLJSDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-2-15(17(18,19)20)21-9-12-3-5-13(6-4-12)10-22-16(25)14-7-8-23-24-11-14/h3-8,11,15,21H,2,9-10H2,1H3,(H,22,25).
What are the key properties of N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide?
N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 352.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 171725663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).