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

C28H29ClFN5O4 — CID 155413003

IUPACethyl 2-[4-chloro-7-methoxy-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(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(OC)c2n1
InChIInChI=1S/C28H29ClFN5O4/c1-3-39-28(36)26(25-23-12-18(30)14-34(23)16-31-25)35-15-21-22(29)13-20(27(37-2)24(21)32-35)17-4-6-19(7-5-17)33-8-10-38-11-9-33/h4-7,13,15-16,18,26H,3,8-12,14H2,1-2H3/t18-,26?/m1/s1
InChIKeyBCRBLJPPTRIQSN-QOBPCVTDSA-N
MW554.02 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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 155413003) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is ethyl 2-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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 CID155413003
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Nameethyl 2-[4-chloro-7-methoxy-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(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(OC)c2n1
InChIInChI=1S/C28H29ClFN5O4/c1-3-39-28(36)26(25-23-12-18(30)14-34(23)16-31-25)35-15-21-22(29)13-20(27(37-2)24(21)32-35)17-4-6-19(7-5-17)33-8-10-38-11-9-33/h4-7,13,15-16,18,26H,3,8-12,14H2,1-2H3/t18-,26?/m1/s1
InChIKeyBCRBLJPPTRIQSN-QOBPCVTDSA-N
XLogP4.45
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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 155413003) is ethyl 2-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(OC)c2n1.
What is the InChIKey of ethyl 2-[4-chloro-7-methoxy-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 BCRBLJPPTRIQSN-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-3-39-28(36)26(25-23-12-18(30)14-34(23)16-31-25)35-15-21-22(29)13-20(27(37-2)24(21)32-35)17-4-6-19(7-5-17)33-8-10-38-11-9-33/h4-7,13,15-16,18,26H,3,8-12,14H2,1-2H3/t18-,26?/m1/s1.
What are the key properties of ethyl 2-[4-chloro-7-methoxy-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-[4-chloro-7-methoxy-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 554.02 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-7-methoxy-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 155413003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).