2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C28H34FN7O2 — CID 46917400

IUPAC2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cccnc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34FN7O2/c1-2-31-26-22(27(37)32-13-16-36-14-4-3-5-15-36)9-11-24(34-26)21-8-10-25(23(29)17-21)35-28(38)33-19-20-7-6-12-30-18-20/h6-12,17-18H,2-5,13-16,19H2,1H3,(H,31,34)(H,32,37)(H2,33,35,38)
InChIKeyBBKPXKIUPAWPDL-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.25
Rot. Bonds10

About 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917400) has the molecular formula C28H34FN7O2 and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917400
Molecular FormulaC28H34FN7O2
Molecular Weight519.63 g/mol
Exact Mass519.28
IUPAC Name2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cccnc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34FN7O2/c1-2-31-26-22(27(37)32-13-16-36-14-4-3-5-15-36)9-11-24(34-26)21-8-10-25(23(29)17-21)35-28(38)33-19-20-7-6-12-30-18-20/h6-12,17-18H,2-5,13-16,19H2,1H3,(H,31,34)(H,32,37)(H2,33,35,38)
InChIKeyBBKPXKIUPAWPDL-UHFFFAOYSA-N
XLogP4.25
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917400) is 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3cccnc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is BBKPXKIUPAWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O2/c1-2-31-26-22(27(37)32-13-16-36-14-4-3-5-15-36)9-11-24(34-26)21-8-10-25(23(29)17-21)35-28(38)33-19-20-7-6-12-30-18-20/h6-12,17-18H,2-5,13-16,19H2,1H3,(H,31,34)(H,32,37)(H2,33,35,38).
What are the key properties of 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-6-[3-fluoro-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).