6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide

C28H35FN8O3 — CID 140576957

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1O
InChIInChI=1S/C28H35FN8O3/c1-2-31-26-20(27(39)32-12-14-37-13-4-3-5-25(37)38)8-10-22(35-26)19-7-9-23(21(29)15-19)36-28(40)34-17-18-6-11-24(30)33-16-18/h6-11,15-16,25,38H,2-5,12-14,17H2,1H3,(H2,30,33)(H,31,35)(H,32,39)(H2,34,36,40)
InChIKeyCSPMEJKEVVZYGE-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.15
Rot. Bonds10

About 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 140576957) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID140576957
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1O
InChIInChI=1S/C28H35FN8O3/c1-2-31-26-20(27(39)32-12-14-37-13-4-3-5-25(37)38)8-10-22(35-26)19-7-9-23(21(29)15-19)36-28(40)34-17-18-6-11-24(30)33-16-18/h6-11,15-16,25,38H,2-5,12-14,17H2,1H3,(H2,30,33)(H,31,35)(H,32,39)(H2,34,36,40)
InChIKeyCSPMEJKEVVZYGE-UHFFFAOYSA-N
XLogP3.15
TPSA157.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide (CID 140576957) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCCCC1O.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is CSPMEJKEVVZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-2-31-26-20(27(39)32-12-14-37-13-4-3-5-25(37)38)8-10-22(35-26)19-7-9-23(21(29)15-19)36-28(40)34-17-18-6-11-24(30)33-16-18/h6-11,15-16,25,38H,2-5,12-14,17H2,1H3,(H2,30,33)(H,31,35)(H,32,39)(H2,34,36,40).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.15, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(2-hydroxypiperidin-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 140576957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).