2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide

C25H22FN7O — CID 67101811

IUPAC2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESCn1cc(-c2nc(NCCc3cccc(F)c3)c(C(C(N)=O)c3cccnc3)cc2C#N)cn1
InChIInChI=1S/C25H22FN7O/c1-33-15-19(14-31-33)23-18(12-27)11-21(22(24(28)34)17-5-3-8-29-13-17)25(32-23)30-9-7-16-4-2-6-20(26)10-16/h2-6,8,10-11,13-15,22H,7,9H2,1H3,(H2,28,34)(H,30,32)
InChIKeyUQXRXMJCOBWTEX-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.16
Rot. Bonds8

About 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide

2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide (PubChem CID 67101811) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide
PubChem CID67101811
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide
SMILESCn1cc(-c2nc(NCCc3cccc(F)c3)c(C(C(N)=O)c3cccnc3)cc2C#N)cn1
InChIInChI=1S/C25H22FN7O/c1-33-15-19(14-31-33)23-18(12-27)11-21(22(24(28)34)17-5-3-8-29-13-17)25(32-23)30-9-7-16-4-2-6-20(26)10-16/h2-6,8,10-11,13-15,22H,7,9H2,1H3,(H2,28,34)(H,30,32)
InChIKeyUQXRXMJCOBWTEX-UHFFFAOYSA-N
XLogP3.16
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide (CID 67101811) is 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide is Cn1cc(-c2nc(NCCc3cccc(F)c3)c(C(C(N)=O)c3cccnc3)cc2C#N)cn1.
What is the InChIKey of 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide?
The InChIKey is UQXRXMJCOBWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-33-15-19(14-31-33)23-18(12-27)11-21(22(24(28)34)17-5-3-8-29-13-17)25(32-23)30-9-7-16-4-2-6-20(26)10-16/h2-6,8,10-11,13-15,22H,7,9H2,1H3,(H2,28,34)(H,30,32).
What are the key properties of 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide?
2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide has a molecular weight of 455.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 67101811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).