N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide

C22H18ClFN4O3 — CID 118936149

IUPACN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC(=O)c1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C22H18ClFN4O3/c23-13-9-16-15(17(24)10-13)5-7-19(16)28(22(31)18-6-8-20(29)27-26-18)11-12-3-1-2-4-14(12)21(25)30/h1-4,6,8-10,19H,5,7,11H2,(H2,25,30)(H,27,29)/t19-/m1/s1
InChIKeyLYMGUCJGKMELTC-LJQANCHMSA-N
MW440.86 g/mol
LogP2.99
Rot. Bonds5

About N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 118936149) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID118936149
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC NameN-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC(=O)c1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C22H18ClFN4O3/c23-13-9-16-15(17(24)10-13)5-7-19(16)28(22(31)18-6-8-20(29)27-26-18)11-12-3-1-2-4-14(12)21(25)30/h1-4,6,8-10,19H,5,7,11H2,(H2,25,30)(H,27,29)/t19-/m1/s1
InChIKeyLYMGUCJGKMELTC-LJQANCHMSA-N
XLogP2.99
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 118936149) is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide is NC(=O)c1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)[C@@H]1CCc2c(F)cc(Cl)cc21.
What is the InChIKey of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is LYMGUCJGKMELTC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c23-13-9-16-15(17(24)10-13)5-7-19(16)28(22(31)18-6-8-20(29)27-26-18)11-12-3-1-2-4-14(12)21(25)30/h1-4,6,8-10,19H,5,7,11H2,(H2,25,30)(H,27,29)/t19-/m1/s1.
What are the key properties of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 118936149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).