tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C28H31ClFN5O3 — CID 67043985

About tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67043985) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 67043985
• Molecular Formula: C28H31ClFN5O3
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.21
• IUPAC Name: tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
• InChI: InChI=1S/C28H31ClFN5O3/c1-28(2,3)38-27(37)35-12-6-8-19(17-35)26(36)34-25-14-21(22(29)16-32-25)23-10-5-11-24(33-23)31-15-18-7-4-9-20(30)13-18/h4-5,7,9-11,13-14,16,19H,6,8,12,15,17H2,1-3H3,(H,31,33)(H,32,34,36)/t19-/m1/s1
• InChIKey: RVXRHLOZALXSCK-LJQANCHMSA-N
• XLogP: 6.13
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 67043985) is tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is RVXRHLOZALXSCK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-28(2,3)38-27(37)35-12-6-8-19(17-35)26(36)34-25-14-21(22(29)16-32-25)23-10-5-11-24(33-23)31-15-18-7-4-9-20(30)13-18/h4-5,7,9-11,13-14,16,19H,6,8,12,15,17H2,1-3H3,(H,31,33)(H,32,34,36)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 540.04 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67043985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).