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

C28H34F2N8O2 — CID 46917326

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2F)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-12-15-38-13-4-3-5-14-38)8-9-21(36-26)19-7-10-22(25(30)24(19)29)37-28(40)35-17-18-6-11-23(31)34-16-18/h6-11,16H,2-5,12-15,17H2,1H3,(H2,31,34)(H,32,36)(H,33,39)(H2,35,37,40)
InChIKeyIZBQLJBZYZKESI-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.97
Rot. Bonds10

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

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 46917326) 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]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID46917326
Molecular FormulaC28H34F2N8O2
Molecular Weight552.63 g/mol
Exact Mass552.28
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2F)ccc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-12-15-38-13-4-3-5-14-38)8-9-21(36-26)19-7-10-22(25(30)24(19)29)37-28(40)35-17-18-6-11-23(31)34-16-18/h6-11,16H,2-5,12-15,17H2,1H3,(H2,31,34)(H,32,36)(H,33,39)(H2,35,37,40)
InChIKeyIZBQLJBZYZKESI-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]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 46917326) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2F)ccc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is IZBQLJBZYZKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O2/c1-2-32-26-20(27(39)33-12-15-38-13-4-3-5-14-38)8-9-21(36-26)19-7-10-22(25(30)24(19)29)37-28(40)35-17-18-6-11-23(31)34-16-18/h6-11,16H,2-5,12-15,17H2,1H3,(H2,31,34)(H,32,36)(H,33,39)(H2,35,37,40).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-2,3-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]-2,3-difluorophenyl]-2-(ethylamino)-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46917326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).