cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H20FN3O4 — CID 120677888

IUPACcis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C18H20FN3O4/c19-13-4-1-11(2-5-13)10-22-16(23)8-7-15(21-22)17(24)20-14-6-3-12(9-14)18(25)26/h1-2,4-5,12,14H,3,6-10H2,(H,20,24)(H,25,26)/t12-,14+/m1/s1
InChIKeyRITSCWYBEFXEQE-OCCSQVGLSA-N
MW361.37 g/mol
LogP1.67
Rot. Bonds5

About cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677888) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677888
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Namecis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C18H20FN3O4/c19-13-4-1-11(2-5-13)10-22-16(23)8-7-15(21-22)17(24)20-14-6-3-12(9-14)18(25)26/h1-2,4-5,12,14H,3,6-10H2,(H,20,24)(H,25,26)/t12-,14+/m1/s1
InChIKeyRITSCWYBEFXEQE-OCCSQVGLSA-N
XLogP1.67
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677888) is cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is RITSCWYBEFXEQE-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H20FN3O4/c19-13-4-1-11(2-5-13)10-22-16(23)8-7-15(21-22)17(24)20-14-6-3-12(9-14)18(25)26/h1-2,4-5,12,14H,3,6-10H2,(H,20,24)(H,25,26)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 361.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).