1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide

C27H26F2N6O3 — CID 168988229

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

1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988229) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988229
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide
• SMILES: C[C@@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCOC2)C1
• InChI: InChI=1S/C27H26F2N6O3/c1-16-9-11-33(14-16)25-18-13-30-34(17-10-12-38-15-17)23(18)7-5-21(25)31-27(37)22-6-8-24(36)35(32-22)26-19(28)3-2-4-20(26)29/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,31,37)/t16-,17-/m1/s1
• InChIKey: QKYVKQJETQIRLW-IAGOWNOFSA-N
• XLogP: 3.92
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide (CID 168988229) is 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide.

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

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide is C[C@@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCOC2)C1.

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

The InChIKey is QKYVKQJETQIRLW-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-16-9-11-33(14-16)25-18-13-30-34(17-10-12-38-15-17)23(18)7-5-21(25)31-27(37)22-6-8-24(36)35(32-22)26-19(28)3-2-4-20(26)29/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,31,37)/t16-,17-/m1/s1.

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

1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).