[4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)

C24H24F7N5O5 — CID 87362284

About [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)

[4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87362284) has the molecular formula C24H24F7N5O5 and a molecular weight of 595.47 g/mol. Its IUPAC name is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87362284
• Molecular Formula: C24H24F7N5O5
• Molecular Weight: 595.47 g/mol
• Exact Mass: 595.17
• IUPAC Name: [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)
• SMILES: NC(=O)c1cccc2cn(-c3ccc(C[NH2+][C@@H]4CC[NH2+]C[C@H]4F)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H22FN5O.2C2HF3O2/c21-17-11-23-9-8-18(17)24-10-13-4-6-15(7-5-13)26-12-14-2-1-3-16(20(22)27)19(14)25-26;2*3-2(4,5)1(6)7/h1-7,12,17-18,23-24H,8-11H2,(H2,22,27);2*(H,6,7)/t17-,18-;;/m1../s1
• InChIKey: IWAIJXUUZMIMKL-RKDOVGOJSA-N
• XLogP: -1.54
• TPSA: 174.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate) (CID 87362284) is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate) is NC(=O)c1cccc2cn(-c3ccc(C[NH2+][C@@H]4CC[NH2+]C[C@H]4F)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is IWAIJXUUZMIMKL-RKDOVGOJSA-N. The full InChI is InChI=1S/C20H22FN5O.2C2HF3O2/c21-17-11-23-9-8-18(17)24-10-13-4-6-15(7-5-13)26-12-14-2-1-3-16(20(22)27)19(14)25-26;2*3-2(4,5)1(6)7/h1-7,12,17-18,23-24H,8-11H2,(H2,22,27);2*(H,6,7)/t17-,18-;;/m1../s1.

What are the key properties of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate)?

[4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 595.47 g/mol, XLogP of -1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87362284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).