methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate

C24H25F3N4O2 — CID 171504356

About methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate

methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate (PubChem CID 171504356) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
• PubChem CID: 171504356
• Molecular Formula: C24H25F3N4O2
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(c2ccc3nncc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
• InChI: InChI=1S/C24H25F3N4O2/c1-14(17-4-3-5-18(22(17)25)23(26)27)29-21-13-28-30-20-7-6-16(12-19(20)21)31-10-8-15(9-11-31)24(32)33-2/h3-7,12-15,23H,8-11H2,1-2H3,(H,29,30)/t14-/m1/s1
• InChIKey: JIORNBVGYBXFLS-CQSZACIVSA-N
• XLogP: 5.27
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate (CID 171504356) is methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc3nncc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1.

What is the InChIKey of methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate?

The InChIKey is JIORNBVGYBXFLS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-14(17-4-3-5-18(22(17)25)23(26)27)29-21-13-28-30-20-7-6-16(12-19(20)21)31-10-8-15(9-11-31)24(32)33-2/h3-7,12-15,23H,8-11H2,1-2H3,(H,29,30)/t14-/m1/s1.

What are the key properties of methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate?

methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 171504356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).