(3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C63H73F2N9O4 — CID 157286032

About (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 157286032) has the molecular formula C63H73F2N9O4 and a molecular weight of 1058.33 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 157286032
• Molecular Formula: C63H73F2N9O4
• Molecular Weight: 1058.33 g/mol
• Exact Mass: 1057.58
• IUPAC Name: (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C32H37FN4O2.C31H36FN5O2/c1-23(20-24-12-14-25(15-13-24)27-9-5-16-34-31(27)33)21-30(38)36-17-6-8-26(22-36)32-35-28-10-3-4-11-29(28)37(32)18-7-19-39-2;1-39-18-6-17-37-28-10-3-2-9-27(28)35-31(37)24-7-5-16-36(21-24)29(38)20-25(33)19-22-11-13-23(14-12-22)26-8-4-15-34-30(26)32/h3-5,9-16,23,26H,6-8,17-22H2,1-2H3;2-4,8-15,24-25H,5-7,16-21,33H2,1H3/t23-,26-;24-,25-/m11/s1
• InChIKey: BAFZGIPPXWVQNT-RHKRYQNWSA-N
• XLogP: 11.19
• TPSA: 146.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.33
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 157286032) is (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cccnc4F)cc3)C2)nc2ccccc21.

What is the InChIKey of (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is BAFZGIPPXWVQNT-RHKRYQNWSA-N. The full InChI is InChI=1S/C32H37FN4O2.C31H36FN5O2/c1-23(20-24-12-14-25(15-13-24)27-9-5-16-34-31(27)33)21-30(38)36-17-6-8-26(22-36)32-35-28-10-3-4-11-29(28)37(32)18-7-19-39-2;1-39-18-6-17-37-28-10-3-2-9-27(28)35-31(37)24-7-5-16-36(21-24)29(38)20-25(33)19-22-11-13-23(14-12-22)26-8-4-15-34-30(26)32/h3-5,9-16,23,26H,6-8,17-22H2,1-2H3;2-4,8-15,24-25H,5-7,16-21,33H2,1H3/t23-,26-;24-,25-/m11/s1.

What are the key properties of (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

(3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1058.33 g/mol, XLogP of 11.19, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(3R)-4-[4-(2-fluoro-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 157286032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).