2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C28H33F2N7O2 — CID 46917467

IUPAC2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cncc(F)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H33F2N7O2/c1-2-32-26-22(27(38)33-10-13-37-11-4-3-5-12-37)7-9-24(35-26)20-6-8-25(23(30)15-20)36-28(39)34-17-19-14-21(29)18-31-16-19/h6-9,14-16,18H,2-5,10-13,17H2,1H3,(H,32,35)(H,33,38)(H2,34,36,39)
InChIKeyVAQKFDVPKLVGPQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.39
Rot. Bonds10

About 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917467) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917467
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cncc(F)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H33F2N7O2/c1-2-32-26-22(27(38)33-10-13-37-11-4-3-5-12-37)7-9-24(35-26)20-6-8-25(23(30)15-20)36-28(39)34-17-19-14-21(29)18-31-16-19/h6-9,14-16,18H,2-5,10-13,17H2,1H3,(H,32,35)(H,33,38)(H2,34,36,39)
InChIKeyVAQKFDVPKLVGPQ-UHFFFAOYSA-N
XLogP4.39
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.39
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-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917467) is 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3cncc(F)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is VAQKFDVPKLVGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-2-32-26-22(27(38)33-10-13-37-11-4-3-5-12-37)7-9-24(35-26)20-6-8-25(23(30)15-20)36-28(39)34-17-19-14-21(29)18-31-16-19/h6-9,14-16,18H,2-5,10-13,17H2,1H3,(H,32,35)(H,33,38)(H2,34,36,39).
What are the key properties of 2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
2-(ethylamino)-6-[3-fluoro-4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.39, 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-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).