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

C27H29F2N7O2 — CID 170091149

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

N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 170091149) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 170091149
• Molecular Formula: C27H29F2N7O2
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-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)ccc3nn(C(C)(C)C)cc23)C[C@@H]1N
• InChI: InChI=1S/C27H29F2N7O2/c1-15-12-34(14-19(15)30)24-16-13-35(27(2,3)4)32-20(16)8-9-21(24)31-26(38)22-10-11-23(37)36(33-22)25-17(28)6-5-7-18(25)29/h5-11,13,15,19H,12,14,30H2,1-4H3,(H,31,38)/t15-,19-/m0/s1
• InChIKey: JHTXAAUYOLIUBU-KXBFYZLASA-N
• XLogP: 3.65
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 170091149) is N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-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]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-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)ccc3nn(C(C)(C)C)cc23)C[C@@H]1N.

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

The InChIKey is JHTXAAUYOLIUBU-KXBFYZLASA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-15-12-34(14-19(15)30)24-16-13-35(27(2,3)4)32-20(16)8-9-21(24)31-26(38)22-10-11-23(37)36(33-22)25-17(28)6-5-7-18(25)29/h5-11,13,15,19H,12,14,30H2,1-4H3,(H,31,38)/t15-,19-/m0/s1.

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

N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-2-tert-butylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 170091149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).