tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H27FN4O2 — CID 167370413

IUPACtert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)c2)C1
InChIInChI=1S/C26H27FN4O2/c1-26(2,3)33-25(32)31-12-6-8-19(17-31)20-13-23(18-7-5-11-28-16-18)30-24(14-20)29-22-10-4-9-21(27)15-22/h4-5,7-11,13-16H,6,12,17H2,1-3H3,(H,29,30)
InChIKeyIZJSSPULXJPYLQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP6.05
Rot. Bonds4

About tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167370413) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167370413
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Nametert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)c2)C1
InChIInChI=1S/C26H27FN4O2/c1-26(2,3)33-25(32)31-12-6-8-19(17-31)20-13-23(18-7-5-11-28-16-18)30-24(14-20)29-22-10-4-9-21(27)15-22/h4-5,7-11,13-16H,6,12,17H2,1-3H3,(H,29,30)
InChIKeyIZJSSPULXJPYLQ-UHFFFAOYSA-N
XLogP6.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167370413) is tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)c2)C1.
What is the InChIKey of tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IZJSSPULXJPYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-26(2,3)33-25(32)31-12-6-8-19(17-31)20-13-23(18-7-5-11-28-16-18)30-24(14-20)29-22-10-4-9-21(27)15-22/h4-5,7-11,13-16H,6,12,17H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(3-fluoroanilino)-6-pyridin-3-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).