[4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone

C84H91Cl3F2N8O5 — CID 160602046

About [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone

[4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone (PubChem CID 160602046) has the molecular formula C84H91Cl3F2N8O5 and a molecular weight of 1437.06 g/mol. Its IUPAC name is [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone
• PubChem CID: 160602046
• Molecular Formula: C84H91Cl3F2N8O5
• Molecular Weight: 1437.06 g/mol
• Exact Mass: 1434.61
• IUPAC Name: [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC4C(C)(C)O)cc3Cl)c2)ccn1.CC(C)(C)c1cccc(-c2cncc(-c3ccc(C(=O)N4CCC[C@@H]4C(C)(C)O)cc3Cl)c2)c1.C[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C5(F)CCC5)c4)c3)c(Cl)c2)C[C@@H]1F
• InChI: InChI=1S/C29H33ClN2O2.C28H32ClN3O2.C27H26ClF2N3O/c1-28(2,3)23-9-6-8-19(15-23)21-14-22(18-31-17-21)24-12-11-20(16-25(24)30)27(33)32-13-7-10-26(32)29(4,5)34;1-27(2,3)24-15-18(10-11-31-24)20-13-21(17-30-16-20)22-9-8-19(14-23(22)29)26(33)32-12-6-7-25(32)28(4,5)34;1-17-6-10-33(16-24(17)29)26(34)19-3-4-22(23(28)12-19)21-11-20(14-31-15-21)18-5-9-32-25(13-18)27(30)7-2-8-27/h6,8-9,11-12,14-18,26,34H,7,10,13H2,1-5H3;8-11,13-17,25,34H,6-7,12H2,1-5H3;3-5,9,11-15,17,24H,2,6-8,10,16H2,1H3/t26-;;17-,24-/m1.0/s1
• InChIKey: REKBKAVNTWPLPW-DPISGJQASA-N
• XLogP: 19.51
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.06
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?

The IUPAC name of [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone (CID 160602046) is [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?

The canonical SMILES for [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)N4CCCC4C(C)(C)O)cc3Cl)c2)ccn1.CC(C)(C)c1cccc(-c2cncc(-c3ccc(C(=O)N4CCC[C@@H]4C(C)(C)O)cc3Cl)c2)c1.C[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C5(F)CCC5)c4)c3)c(Cl)c2)C[C@@H]1F.

What is the InChIKey of [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?

The InChIKey is REKBKAVNTWPLPW-DPISGJQASA-N. The full InChI is InChI=1S/C29H33ClN2O2.C28H32ClN3O2.C27H26ClF2N3O/c1-28(2,3)23-9-6-8-19(15-23)21-14-22(18-31-17-21)24-12-11-20(16-25(24)30)27(33)32-13-7-10-26(32)29(4,5)34;1-27(2,3)24-15-18(10-11-31-24)20-13-21(17-30-16-20)22-9-8-19(14-23(22)29)26(33)32-12-6-7-25(32)28(4,5)34;1-17-6-10-33(16-24(17)29)26(34)19-3-4-22(23(28)12-19)21-11-20(14-31-15-21)18-5-9-32-25(13-18)27(30)7-2-8-27/h6,8-9,11-12,14-18,26,34H,7,10,13H2,1-5H3;8-11,13-17,25,34H,6-7,12H2,1-5H3;3-5,9,11-15,17,24H,2,6-8,10,16H2,1H3/t26-;;17-,24-/m1.0/s1.

What are the key properties of [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?

[4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone has a molecular weight of 1437.06 g/mol, XLogP of 19.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3-tert-butylphenyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[3-chloro-4-[5-[2-(1-fluorocyclobutyl)-4-pyridinyl]-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 160602046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).