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

C28H29F2N7O3 — CID 168988562

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

N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988562) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988562
• Molecular Formula: C28H29F2N7O3
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C[C@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCCOC2)C[C@@H]1N
• InChI: InChI=1S/C28H29F2N7O3/c1-16-13-35(14-21(16)31)26-18-12-32-36(17-4-3-11-40-15-17)24(18)9-7-22(26)33-28(39)23-8-10-25(38)37(34-23)27-19(29)5-2-6-20(27)30/h2,5-10,12,16-17,21H,3-4,11,13-15,31H2,1H3,(H,33,39)/t16-,17+,21-/m0/s1
• InChIKey: DFOBEKWUOZHYQU-FVJLSDCUSA-N
• XLogP: 3.25
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988562) is N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

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

The canonical SMILES for N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@H]1CN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3[C@@H]2CCCOC2)C[C@@H]1N.

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

The InChIKey is DFOBEKWUOZHYQU-FVJLSDCUSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-16-13-35(14-21(16)31)26-18-12-32-36(17-4-3-11-40-15-17)24(18)9-7-22(26)33-28(39)23-8-10-25(38)37(34-23)27-19(29)5-2-6-20(27)30/h2,5-10,12,16-17,21H,3-4,11,13-15,31H2,1H3,(H,33,39)/t16-,17+,21-/m0/s1.

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

N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).