N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C26H27F2N7O2 — CID 168988706

About N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988706) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988706
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)n1ncc2c(N3CC[C@@](C)(N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
• InChI: InChI=1S/C26H27F2N7O2/c1-15(2)34-21-9-7-19(23(16(21)13-30-34)33-12-11-26(3,29)14-33)31-25(37)20-8-10-22(36)35(32-20)24-17(27)5-4-6-18(24)28/h4-10,13,15H,11-12,14,29H2,1-3H3,(H,31,37)/t26-/m1/s1
• InChIKey: AHYUGACDNVRLKL-AREMUKBSSA-N
• XLogP: 3.62
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988706) is N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)n1ncc2c(N3CC[C@@](C)(N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.

What is the InChIKey of N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is AHYUGACDNVRLKL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-15(2)34-21-9-7-19(23(16(21)13-30-34)33-12-11-26(3,29)14-33)31-25(37)20-8-10-22(36)35(32-20)24-17(27)5-4-6-18(24)28/h4-10,13,15H,11-12,14,29H2,1-3H3,(H,31,37)/t26-/m1/s1.

What are the key properties of N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-amino-3-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).