(2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride

C75H72BBrClF4N11O9 — CID 161397222

About (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride

(2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride (PubChem CID 161397222) has the molecular formula C75H72BBrClF4N11O9 and a molecular weight of 1473.63 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
• PubChem CID: 161397222
• Molecular Formula: C75H72BBrClF4N11O9
• Molecular Weight: 1473.63 g/mol
• Exact Mass: 1471.44
• IUPAC Name: (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
• SMILES: CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C.Cl.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc(C4CC4)nc3)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CN.O=C(O)c1ccnc2ccc(-c3ccc(C4CC4)nc3)cc12.O=C(O)c1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C26H22F2N4O2.C18H14N2O2.C14H20BNO2.C10H6BrNO2.C7H9F2N3O.ClH/c27-26(28)12-19(13-29)32(15-26)25(34)8-7-24(33)20-9-10-30-23-6-3-17(11-21(20)23)18-4-5-22(31-14-18)16-1-2-16;21-18(22)14-7-8-19-17-6-3-12(9-15(14)17)13-4-5-16(20-10-13)11-1-2-11;1-13(2)14(3,4)18-15(17-13)11-7-8-12(16-9-11)10-5-6-10;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;8-7(9)1-5(2-10)12(4-7)6(13)3-11;/h3-6,9-11,14,16,19H,1-2,7-8,12,15H2;3-11H,1-2H2,(H,21,22);7-10H,5-6H2,1-4H3;1-5H,(H,13,14);5H,1,3-4,11H2;1H/t19-;;;;5-;/m0...0./s1
• InChIKey: GSWPQWBQHVTEMZ-BXRJIGTDSA-N
• XLogP: 13.85
• TPSA: 301.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.63
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?

The IUPAC name of (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride (CID 161397222) is (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride.

What is the SMILES notation for (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?

The canonical SMILES for (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride is CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C.Cl.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc(C4CC4)nc3)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CN.O=C(O)c1ccnc2ccc(-c3ccc(C4CC4)nc3)cc12.O=C(O)c1ccnc2ccc(Br)cc12.

What is the InChIKey of (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?

The InChIKey is GSWPQWBQHVTEMZ-BXRJIGTDSA-N. The full InChI is InChI=1S/C26H22F2N4O2.C18H14N2O2.C14H20BNO2.C10H6BrNO2.C7H9F2N3O.ClH/c27-26(28)12-19(13-29)32(15-26)25(34)8-7-24(33)20-9-10-30-23-6-3-17(11-21(20)23)18-4-5-22(31-14-18)16-1-2-16;21-18(22)14-7-8-19-17-6-3-12(9-15(14)17)13-4-5-16(20-10-13)11-1-2-11;1-13(2)14(3,4)18-15(17-13)11-7-8-12(16-9-11)10-5-6-10;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;8-7(9)1-5(2-10)12(4-7)6(13)3-11;/h3-6,9-11,14,16,19H,1-2,7-8,12,15H2;3-11H,1-2H2,(H,21,22);7-10H,5-6H2,1-4H3;1-5H,(H,13,14);5H,1,3-4,11H2;1H/t19-;;;;5-;/m0...0./s1.

What are the key properties of (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride?

(2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride has a molecular weight of 1473.63 g/mol, XLogP of 13.85, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride is sourced from PubChem (CID 161397222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).