tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

C27H29FN4O3 — CID 59743962

IUPACtert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)nc1
InChIInChI=1S/C27H29FN4O3/c1-27(2,3)35-26(34)20-8-10-24(30-17-20)32-13-11-22(12-14-32)31-25(33)19-7-9-23(29-16-19)18-5-4-6-21(28)15-18/h4-10,15-17,22H,11-14H2,1-3H3,(H,31,33)
InChIKeyMAITYEPQCZJUDO-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate

tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 59743962) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID59743962
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Nametert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)nc1
InChIInChI=1S/C27H29FN4O3/c1-27(2,3)35-26(34)20-8-10-24(30-17-20)32-13-11-22(12-14-32)31-25(33)19-7-9-23(29-16-19)18-5-4-6-21(28)15-18/h4-10,15-17,22H,11-14H2,1-3H3,(H,31,33)
InChIKeyMAITYEPQCZJUDO-UHFFFAOYSA-N
XLogP4.64
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate (CID 59743962) is tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CCC(NC(=O)c3ccc(-c4cccc(F)c4)nc3)CC2)nc1.
What is the InChIKey of tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MAITYEPQCZJUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-27(2,3)35-26(34)20-8-10-24(30-17-20)32-13-11-22(12-14-32)31-25(33)19-7-9-23(29-16-19)18-5-4-6-21(28)15-18/h4-10,15-17,22H,11-14H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate?
tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59743962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).