[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

C22H19Cl2F3N6O — CID 46853843

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 46853843) has the molecular formula C22H19Cl2F3N6O and a molecular weight of 511.34 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
• PubChem CID: 46853843
• Molecular Formula: C22H19Cl2F3N6O
• Molecular Weight: 511.34 g/mol
• Exact Mass: 510.09
• IUPAC Name: [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
• SMILES: Cc1cc(C(=O)N2C[C@H](CNc3ncc(C(F)(F)F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1
• InChI: InChI=1S/C22H19Cl2F3N6O/c1-12-4-14(7-31-32-12)20(34)33-10-15(17(11-33)13-2-3-18(23)19(24)5-13)6-28-21-29-8-16(9-30-21)22(25,26)27/h2-5,7-9,15,17H,6,10-11H2,1H3,(H,28,29,30)/t15-,17+/m0/s1
• InChIKey: FTOOJHMNXDJJDT-DOTOQJQBSA-N
• XLogP: 4.87
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.34
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 46853843) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2C[C@H](CNc3ncc(C(F)(F)F)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1.

What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The InChIKey is FTOOJHMNXDJJDT-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O/c1-12-4-14(7-31-32-12)20(34)33-10-15(17(11-33)13-2-3-18(23)19(24)5-13)6-28-21-29-8-16(9-30-21)22(25,26)27/h2-5,7-9,15,17H,6,10-11H2,1H3,(H,28,29,30)/t15-,17+/m0/s1.

What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone has a molecular weight of 511.34 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 46853843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).