2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C23H22F4N6O2 — CID 171636877

About 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636877) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636877
• Molecular Formula: C23H22F4N6O2
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.17
• IUPAC Name: 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Nc1nccc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4ccccc34)C2)c1F
• InChI: InChI=1S/C23H22F4N6O2/c24-19-15(7-8-29-21(19)28)22(35)31-10-13(11-31)20-14-4-1-2-5-16(14)33(30-20)12-18(34)32-9-3-6-17(32)23(25,26)27/h1-2,4-5,7-8,13,17H,3,6,9-12H2,(H2,28,29)/t17-/m0/s1
• InChIKey: VYTNMOXNODRPKM-KRWDZBQOSA-N
• XLogP: 2.95
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 171636877) is 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Nc1nccc(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4ccccc34)C2)c1F.

What is the InChIKey of 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is VYTNMOXNODRPKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c24-19-15(7-8-29-21(19)28)22(35)31-10-13(11-31)20-14-4-1-2-5-16(14)33(30-20)12-18(34)32-9-3-6-17(32)23(25,26)27/h1-2,4-5,7-8,13,17H,3,6,9-12H2,(H2,28,29)/t17-/m0/s1.

What are the key properties of 2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 490.46 g/mol, XLogP of 2.95, 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-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).