N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C28H26F2N6O2 — CID 168988613

About N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988613) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988613
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn(C45CC(C4)C5)cc23)C1
• InChI: InChI=1S/C28H26F2N6O2/c1-16-9-10-34(14-16)25-18-15-35(28-11-17(12-28)13-28)32-21(18)5-6-22(25)31-27(38)23-7-8-24(37)36(33-23)26-19(29)3-2-4-20(26)30/h2-8,15-17H,9-14H2,1H3,(H,31,38)/t16-,17?,28?/m0/s1
• InChIKey: ABXUHLBCCHYHAG-NBVSTDBRSA-N
• XLogP: 4.47
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988613) is N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3nn(C45CC(C4)C5)cc23)C1.

What is the InChIKey of N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is ABXUHLBCCHYHAG-NBVSTDBRSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-16-9-10-34(14-16)25-18-15-35(28-11-17(12-28)13-28)32-21(18)5-6-22(25)31-27(38)23-7-8-24(37)36(33-23)26-19(29)3-2-4-20(26)30/h2-8,15-17H,9-14H2,1H3,(H,31,38)/t16-,17?,28?/m0/s1.

What are the key properties of N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-bicyclo[1.1.1]pentanyl)-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).