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

C26H27F2N7O2 — CID 170091833

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

N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 170091833) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 170091833
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)n1ncc2c(N3C[C@@H](C)[C@@H](N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
• InChI: InChI=1S/C26H27F2N7O2/c1-14(2)34-22-9-7-20(24(16(22)11-30-34)33-12-15(3)19(29)13-33)31-26(37)21-8-10-23(36)35(32-21)25-17(27)5-4-6-18(25)28/h4-11,14-15,19H,12-13,29H2,1-3H3,(H,31,37)/t15-,19+/m1/s1
• InChIKey: QBHWSUSGPDZWCW-BEFAXECRSA-N
• XLogP: 3.48
• 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	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 170091833) is N-[4-[(3R,4R)-3-amino-4-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,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)n1ncc2c(N3C[C@@H](C)[C@@H](N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.

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

The InChIKey is QBHWSUSGPDZWCW-BEFAXECRSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-14(2)34-22-9-7-20(24(16(22)11-30-34)33-12-15(3)19(29)13-33)31-26(37)21-8-10-23(36)35(32-21)25-17(27)5-4-6-18(25)28/h4-11,14-15,19H,12-13,29H2,1-3H3,(H,31,37)/t15-,19+/m1/s1.

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

N-[4-[(3R,4R)-3-amino-4-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 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 170091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).