6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide

C25H24F3N5O4 — CID 69161141

About 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide

6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide (PubChem CID 69161141) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide
• PubChem CID: 69161141
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide
• SMILES: COc1cccc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(N)=O)c1
• InChI: InChI=1S/C25H24F3N5O4/c1-37-17-4-2-3-14(11-17)21-18-8-10-32(24(29)36)22(18)23(35)33(30-21)20-12-15(31-9-7-16(34)13-31)5-6-19(20)25(26,27)28/h2-6,11-12,16,34H,7-10,13H2,1H3,(H2,29,36)/t16-/m0/s1
• InChIKey: BXTDGQVKCFWDBK-INIZCTEOSA-N
• XLogP: 2.94
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?

The IUPAC name of 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide (CID 69161141) is 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide.

What is the SMILES notation for 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?

The canonical SMILES for 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide is COc1cccc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(N)=O)c1.

What is the InChIKey of 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?

The InChIKey is BXTDGQVKCFWDBK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-37-17-4-2-3-14(11-17)21-18-8-10-32(24(29)36)22(18)23(35)33(30-21)20-12-15(31-9-7-16(34)13-31)5-6-19(20)25(26,27)28/h2-6,11-12,16,34H,7-10,13H2,1H3,(H2,29,36)/t16-/m0/s1.

What are the key properties of 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide?

6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-7-oxo-2,3-dihydropyrrolo[2,3-d]pyridazine-1-carboxamide is sourced from PubChem (CID 69161141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).