6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C28H34F2N8O2 — CID 46917325

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2c(F)cc(NC(=O)NCc3ccc(N)nc3)cc2F)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-10-13-38-11-4-3-5-12-38)7-8-23(37-26)25-21(29)14-19(15-22(25)30)36-28(40)35-17-18-6-9-24(31)34-16-18/h6-9,14-16H,2-5,10-13,17H2,1H3,(H2,31,34)(H,32,37)(H,33,39)(H2,35,36,40)
InChIKeyJTIXZMFKIJXISW-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.97
Rot. Bonds10

About 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917325) has the molecular formula C28H34F2N8O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917325
Molecular FormulaC28H34F2N8O2
Molecular Weight552.63 g/mol
Exact Mass552.28
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2c(F)cc(NC(=O)NCc3ccc(N)nc3)cc2F)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-10-13-38-11-4-3-5-12-38)7-8-23(37-26)25-21(29)14-19(15-22(25)30)36-28(40)35-17-18-6-9-24(31)34-16-18/h6-9,14-16H,2-5,10-13,17H2,1H3,(H2,31,34)(H,32,37)(H,33,39)(H2,35,36,40)
InChIKeyJTIXZMFKIJXISW-UHFFFAOYSA-N
XLogP3.97
TPSA137.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917325) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2c(F)cc(NC(=O)NCc3ccc(N)nc3)cc2F)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is JTIXZMFKIJXISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-10-13-38-11-4-3-5-12-38)7-8-23(37-26)25-21(29)14-19(15-22(25)30)36-28(40)35-17-18-6-9-24(31)34-16-18/h6-9,14-16H,2-5,10-13,17H2,1H3,(H2,31,34)(H,32,37)(H,33,39)(H2,35,36,40).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 3.97, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,6-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).