(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H15F3N4O3 — CID 120949533

IUPAC(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1N=C(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)CCC1=O
InChIInChI=1S/C12H15F3N4O3/c1-18-9(20)3-2-8(17-18)11(22)19-4-6(10(16)21)7(5-19)12(13,14)15/h6-7H,2-5H2,1H3,(H2,16,21)/t6-,7-/m1/s1
InChIKeyHFOVRKCKECLLSN-RNFRBKRXSA-N
MW320.27 g/mol
LogP-0.28
Rot. Bonds2

About (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949533) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949533
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1N=C(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)CCC1=O
InChIInChI=1S/C12H15F3N4O3/c1-18-9(20)3-2-8(17-18)11(22)19-4-6(10(16)21)7(5-19)12(13,14)15/h6-7H,2-5H2,1H3,(H2,16,21)/t6-,7-/m1/s1
InChIKeyHFOVRKCKECLLSN-RNFRBKRXSA-N
XLogP-0.28
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949533) is (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1N=C(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)CCC1=O.
What is the InChIKey of (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is HFOVRKCKECLLSN-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-18-9(20)3-2-8(17-18)11(22)19-4-6(10(16)21)7(5-19)12(13,14)15/h6-7H,2-5H2,1H3,(H2,16,21)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 320.27 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).