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

C27H31ClFN5O2 — CID 66936988

IUPACtert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H31ClFN5O2/c1-27(2,3)36-26(35)34-12-10-20(11-13-34)32-25-15-21(22(28)17-31-25)23-8-5-9-24(33-23)30-16-18-6-4-7-19(29)14-18/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyCPOOLWPLIIVVQF-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.36
Rot. Bonds6

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

tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 66936988) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID66936988
Molecular FormulaC27H31ClFN5O2
Molecular Weight512.03 g/mol
Exact Mass511.22
IUPAC Nametert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H31ClFN5O2/c1-27(2,3)36-26(35)34-12-10-20(11-13-34)32-25-15-21(22(28)17-31-25)23-8-5-9-24(33-23)30-16-18-6-4-7-19(29)14-18/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyCPOOLWPLIIVVQF-UHFFFAOYSA-N
XLogP6.36
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 66936988) is tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is CPOOLWPLIIVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-27(2,3)36-26(35)34-12-10-20(11-13-34)32-25-15-21(22(28)17-31-25)23-8-5-9-24(33-23)30-16-18-6-4-7-19(29)14-18/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 512.03 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66936988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).