ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C25H24Cl2FN7O3 — CID 155414594

IUPACethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3cnc(N4CCOCC4)nc3)c(Cl)c2n1
InChIInChI=1S/C25H24Cl2FN7O3/c1-2-38-24(36)23(22-19-7-15(28)11-34(19)13-31-22)35-12-17-18(26)8-16(20(27)21(17)32-35)14-9-29-25(30-10-14)33-3-5-37-6-4-33/h8-10,12-13,15,23H,2-7,11H2,1H3
InChIKeyYPQIPBIWAGKKMB-UHFFFAOYSA-N
MW560.42 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155414594) has the molecular formula C25H24Cl2FN7O3 and a molecular weight of 560.42 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID155414594
Molecular FormulaC25H24Cl2FN7O3
Molecular Weight560.42 g/mol
Exact Mass559.13
IUPAC Nameethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3cnc(N4CCOCC4)nc3)c(Cl)c2n1
InChIInChI=1S/C25H24Cl2FN7O3/c1-2-38-24(36)23(22-19-7-15(28)11-34(19)13-31-22)35-12-17-18(26)8-16(20(27)21(17)32-35)14-9-29-25(30-10-14)33-3-5-37-6-4-33/h8-10,12-13,15,23H,2-7,11H2,1H3
InChIKeyYPQIPBIWAGKKMB-UHFFFAOYSA-N
XLogP3.88
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155414594) is ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3cnc(N4CCOCC4)nc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is YPQIPBIWAGKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN7O3/c1-2-38-24(36)23(22-19-7-15(28)11-34(19)13-31-22)35-12-17-18(26)8-16(20(27)21(17)32-35)14-9-29-25(30-10-14)33-3-5-37-6-4-33/h8-10,12-13,15,23H,2-7,11H2,1H3.
What are the key properties of ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 560.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dichloro-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155414594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).