ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C28H29ClFN5O3 — CID 155412968

IUPACethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIInChI=1S/C28H29ClFN5O3/c1-3-38-28(36)27(26-23-13-19(30)14-34(23)16-31-26)35-15-22-17(2)12-21(24(29)25(22)32-35)18-4-6-20(7-5-18)33-8-10-37-11-9-33/h4-7,12,15-16,19,27H,3,8-11,13-14H2,1-2H3/t19-,27?/m1/s1
InChIKeyWOCZITGRTVMEEP-FOEZPWHWSA-N
MW538.02 g/mol
LogP4.74
Rot. Bonds6

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

ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 155412968) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID155412968
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Nameethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIInChI=1S/C28H29ClFN5O3/c1-3-38-28(36)27(26-23-13-19(30)14-34(23)16-31-26)35-15-22-17(2)12-21(24(29)25(22)32-35)18-4-6-20(7-5-18)33-8-10-37-11-9-33/h4-7,12,15-16,19,27H,3,8-11,13-14H2,1-2H3/t19-,27?/m1/s1
InChIKeyWOCZITGRTVMEEP-FOEZPWHWSA-N
XLogP4.74
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-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-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 155412968) is ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is WOCZITGRTVMEEP-FOEZPWHWSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-3-38-28(36)27(26-23-13-19(30)14-34(23)16-31-26)35-15-22-17(2)12-21(24(29)25(22)32-35)18-4-6-20(7-5-18)33-8-10-37-11-9-33/h4-7,12,15-16,19,27H,3,8-11,13-14H2,1-2H3/t19-,27?/m1/s1.
What are the key properties of ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 538.02 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 155412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).