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

C29H37FN8O2 — CID 46917545

IUPAC2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H37FN8O2/c1-3-32-27-22(28(39)33-13-16-38-14-5-4-6-15-38)9-11-24(36-27)21-8-10-25(23(30)17-21)37-29(40)35-19-20-7-12-26(31-2)34-18-20/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,39)(H2,35,37,40)
InChIKeySNCDDBDXXGMYRV-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.29
Rot. Bonds11

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

2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917545) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917545
Molecular FormulaC29H37FN8O2
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C29H37FN8O2/c1-3-32-27-22(28(39)33-13-16-38-14-5-4-6-15-38)9-11-24(36-27)21-8-10-25(23(30)17-21)37-29(40)35-19-20-7-12-26(31-2)34-18-20/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,39)(H2,35,37,40)
InChIKeySNCDDBDXXGMYRV-UHFFFAOYSA-N
XLogP4.29
TPSA123.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917545) is 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(NC)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is SNCDDBDXXGMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-3-32-27-22(28(39)33-13-16-38-14-5-4-6-15-38)9-11-24(36-27)21-8-10-25(23(30)17-21)37-29(40)35-19-20-7-12-26(31-2)34-18-20/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H,31,34)(H,32,36)(H,33,39)(H2,35,37,40).
What are the key properties of 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 4.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-6-[3-fluoro-4-[[6-(methylamino)-3-pyridinyl]methylcarbamoylamino]phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).