N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one

C29H35F2N7O2 — CID 168989049

About N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one

N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one (PubChem CID 168989049) has the molecular formula C29H35F2N7O2 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one.

Molecular Properties

• Compound Name: N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one
• PubChem CID: 168989049
• Molecular Formula: C29H35F2N7O2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.28
• IUPAC Name: N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one
• SMILES: CC1(C)CN(c2c(NC=O)ccc3nn(C(C)(C)C)cc23)CC1N.Cc1ccc(=O)n(-c2c(F)cccc2F)n1
• InChI: InChI=1S/C18H27N5O.C11H8F2N2O/c1-17(2,3)23-8-12-13(21-23)6-7-14(20-11-24)16(12)22-9-15(19)18(4,5)10-22;1-7-5-6-10(16)15(14-7)11-8(12)3-2-4-9(11)13/h6-8,11,15H,9-10,19H2,1-5H3,(H,20,24);2-6H,1H3
• InChIKey: OYKJBECJBGALDQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one?

The IUPAC name of N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one (CID 168989049) is N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one.

What is the SMILES notation for N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one?

The canonical SMILES for N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one is CC1(C)CN(c2c(NC=O)ccc3nn(C(C)(C)C)cc23)CC1N.Cc1ccc(=O)n(-c2c(F)cccc2F)n1.

What is the InChIKey of N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one?

The InChIKey is OYKJBECJBGALDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.C11H8F2N2O/c1-17(2,3)23-8-12-13(21-23)6-7-14(20-11-24)16(12)22-9-15(19)18(4,5)10-22;1-7-5-6-10(16)15(14-7)11-8(12)3-2-4-9(11)13/h6-8,11,15H,9-10,19H2,1-5H3,(H,20,24);2-6H,1H3.

What are the key properties of N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one?

N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one has a molecular weight of 551.64 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-3,3-dimethylpyrrolidin-1-yl)-2-tert-butylindazol-5-yl]formamide;2-(2,6-difluorophenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 168989049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).