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

C29H36FN7O2 — CID 46917468

IUPAC2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cncc(C)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H36FN7O2/c1-3-32-27-23(28(38)33-11-14-37-12-5-4-6-13-37)8-10-25(35-27)22-7-9-26(24(30)16-22)36-29(39)34-19-21-15-20(2)17-31-18-21/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,32,35)(H,33,38)(H2,34,36,39)
InChIKeyGMAQSQDVCVTMGT-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.56
Rot. Bonds10

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

2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917468) has the molecular formula C29H36FN7O2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917468
Molecular FormulaC29H36FN7O2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC Name2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3cncc(C)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H36FN7O2/c1-3-32-27-23(28(38)33-11-14-37-12-5-4-6-13-37)8-10-25(35-27)22-7-9-26(24(30)16-22)36-29(39)34-19-21-15-20(2)17-31-18-21/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,32,35)(H,33,38)(H2,34,36,39)
InChIKeyGMAQSQDVCVTMGT-UHFFFAOYSA-N
XLogP4.56
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.56
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-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917468) is 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-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-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3cncc(C)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is GMAQSQDVCVTMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O2/c1-3-32-27-23(28(38)33-11-14-37-12-5-4-6-13-37)8-10-25(35-27)22-7-9-26(24(30)16-22)36-29(39)34-19-21-15-20(2)17-31-18-21/h7-10,15-18H,3-6,11-14,19H2,1-2H3,(H,32,35)(H,33,38)(H2,34,36,39).
What are the key properties of 2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
2-(ethylamino)-6-[3-fluoro-4-[(5-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.56, 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-methyl-3-pyridinyl)methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).