2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide

C20H27FN6O2 — CID 46917894

IUPAC2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide
SMILESCCNc1nc(CCCCNC(=O)NCc2cncc(F)c2)ccc1C(=O)NC
InChIInChI=1S/C20H27FN6O2/c1-3-24-18-17(19(28)22-2)8-7-16(27-18)6-4-5-9-25-20(29)26-12-14-10-15(21)13-23-11-14/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,22,28)(H,24,27)(H2,25,26,29)
InChIKeyBILVFUFUBDHFAK-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.23
Rot. Bonds10

About 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide

2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide (PubChem CID 46917894) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide
PubChem CID46917894
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide
SMILESCCNc1nc(CCCCNC(=O)NCc2cncc(F)c2)ccc1C(=O)NC
InChIInChI=1S/C20H27FN6O2/c1-3-24-18-17(19(28)22-2)8-7-16(27-18)6-4-5-9-25-20(29)26-12-14-10-15(21)13-23-11-14/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,22,28)(H,24,27)(H2,25,26,29)
InChIKeyBILVFUFUBDHFAK-UHFFFAOYSA-N
XLogP2.23
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide (CID 46917894) is 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide is CCNc1nc(CCCCNC(=O)NCc2cncc(F)c2)ccc1C(=O)NC.
What is the InChIKey of 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide?
The InChIKey is BILVFUFUBDHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-3-24-18-17(19(28)22-2)8-7-16(27-18)6-4-5-9-25-20(29)26-12-14-10-15(21)13-23-11-14/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,22,28)(H,24,27)(H2,25,26,29).
What are the key properties of 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide?
2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-6-[4-[(5-fluoro-3-pyridinyl)methylcarbamoylamino]butyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 46917894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).