2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide

C25H27ClFN7O2 — CID 66550045

IUPAC2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide
SMILESCCN(CC)CCOc1ncc(F)c(Nc2ccc3[nH]nc(NC(=O)Cc4ccc(Cl)cc4)c3c2)n1
InChIInChI=1S/C25H27ClFN7O2/c1-3-34(4-2)11-12-36-25-28-15-20(27)24(31-25)29-18-9-10-21-19(14-18)23(33-32-21)30-22(35)13-16-5-7-17(26)8-6-16/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,28,29,31)(H2,30,32,33,35)
InChIKeyXPUBXBNPVGQWGS-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.79
Rot. Bonds11

About 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide

2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide (PubChem CID 66550045) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide
PubChem CID66550045
Molecular FormulaC25H27ClFN7O2
Molecular Weight511.99 g/mol
Exact Mass511.19
IUPAC Name2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide
SMILESCCN(CC)CCOc1ncc(F)c(Nc2ccc3[nH]nc(NC(=O)Cc4ccc(Cl)cc4)c3c2)n1
InChIInChI=1S/C25H27ClFN7O2/c1-3-34(4-2)11-12-36-25-28-15-20(27)24(31-25)29-18-9-10-21-19(14-18)23(33-32-21)30-22(35)13-16-5-7-17(26)8-6-16/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,28,29,31)(H2,30,32,33,35)
InChIKeyXPUBXBNPVGQWGS-UHFFFAOYSA-N
XLogP4.79
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide (CID 66550045) is 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide is CCN(CC)CCOc1ncc(F)c(Nc2ccc3[nH]nc(NC(=O)Cc4ccc(Cl)cc4)c3c2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide?
The InChIKey is XPUBXBNPVGQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-3-34(4-2)11-12-36-25-28-15-20(27)24(31-25)29-18-9-10-21-19(14-18)23(33-32-21)30-22(35)13-16-5-7-17(26)8-6-16/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,28,29,31)(H2,30,32,33,35).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide?
2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide has a molecular weight of 511.99 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide is sourced from PubChem (CID 66550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).