2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C23H24F6N6O2 — CID 171636528

About 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636528) has the molecular formula C23H24F6N6O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636528
• Molecular Formula: C23H24F6N6O2
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4c3CC(F)(F)CC4)C2)c(F)cn1
• InChI: InChI=1S/C23H24F6N6O2/c24-15-8-31-18(30)6-13(15)21(37)33-9-12(10-33)20-14-7-22(25,26)4-3-16(14)35(32-20)11-19(36)34-5-1-2-17(34)23(27,28)29/h6,8,12,17H,1-5,7,9-11H2,(H2,30,31)/t17-/m0/s1
• InChIKey: OQFLEXYOVWAGRB-KRWDZBQOSA-N
• XLogP: 2.92
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 171636528) is 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Nc1cc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4c3CC(F)(F)CC4)C2)c(F)cn1.

What is the InChIKey of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is OQFLEXYOVWAGRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24F6N6O2/c24-15-8-31-18(30)6-13(15)21(37)33-9-12(10-33)20-14-7-22(25,26)4-3-16(14)35(32-20)11-19(36)34-5-1-2-17(34)23(27,28)29/h6,8,12,17H,1-5,7,9-11H2,(H2,30,31)/t17-/m0/s1.

What are the key properties of 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 530.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).