methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid

C29H29ClF3N5O5 — CID 172780736

About methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid

methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 172780736) has the molecular formula C29H29ClF3N5O5 and a molecular weight of 620.03 g/mol. Its IUPAC name is methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 172780736
• Molecular Formula: C29H29ClF3N5O5
• Molecular Weight: 620.03 g/mol
• Exact Mass: 619.18
• IUPAC Name: methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ccc(Cl)cc3C#N)c2CC[C@@H]1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H28ClN5O3.C2HF3O2/c1-17-3-5-23-24(33(17)27(34)35-2)7-6-22(19-15-31-32(16-19)21-9-11-30-12-10-21)26(23)36-25-8-4-20(28)13-18(25)14-29;3-2(4,5)1(6)7/h4,6-8,13,15-17,21,30H,3,5,9-12H2,1-2H3;(H,6,7)/t17-;/m0./s1
• InChIKey: OFHYSWKGCNZERM-LMOVPXPDSA-N
• XLogP: 6.33
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid (CID 172780736) is methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ccc(Cl)cc3C#N)c2CC[C@@H]1C.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is OFHYSWKGCNZERM-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H28ClN5O3.C2HF3O2/c1-17-3-5-23-24(33(17)27(34)35-2)7-6-22(19-15-31-32(16-19)21-9-11-30-12-10-21)26(23)36-25-8-4-20(28)13-18(25)14-29;3-2(4,5)1(6)7/h4,6-8,13,15-17,21,30H,3,5,9-12H2,1-2H3;(H,6,7)/t17-;/m0./s1.

What are the key properties of methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid?

methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 620.03 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172780736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).