ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C32H34Cl2FN5O2 — CID 155413083

IUPACethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-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(C4C[C@@H]5CN(CC)C[C@@H]5C4)cc3)c(Cl)c2n1
InChIInChI=1S/C32H34Cl2FN5O2/c1-3-38-13-21-9-20(10-22(21)14-38)18-5-7-19(8-6-18)24-12-26(33)25-16-40(37-29(25)28(24)34)31(32(41)42-4-2)30-27-11-23(35)15-39(27)17-36-30/h5-8,12,16-17,20-23,31H,3-4,9-11,13-15H2,1-2H3/t20?,21-,22+,23-,31?/m1/s1
InChIKeyKBNRVITYEPIAEL-DEBAVGCRSA-N
MW610.56 g/mol
LogP6.70
Rot. Bonds7

About ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 155413083) has the molecular formula C32H34Cl2FN5O2 and a molecular weight of 610.56 g/mol. Its IUPAC name is ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID155413083
Molecular FormulaC32H34Cl2FN5O2
Molecular Weight610.56 g/mol
Exact Mass609.21
IUPAC Nameethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-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(C4C[C@@H]5CN(CC)C[C@@H]5C4)cc3)c(Cl)c2n1
InChIInChI=1S/C32H34Cl2FN5O2/c1-3-38-13-21-9-20(10-22(21)14-38)18-5-7-19(8-6-18)24-12-26(33)25-16-40(37-29(25)28(24)34)31(32(41)42-4-2)30-27-11-23(35)15-39(27)17-36-30/h5-8,12,16-17,20-23,31H,3-4,9-11,13-15H2,1-2H3/t20?,21-,22+,23-,31?/m1/s1
InChIKeyKBNRVITYEPIAEL-DEBAVGCRSA-N
XLogP6.70
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-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-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 155413083) is ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-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-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-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(C4C[C@@H]5CN(CC)C[C@@H]5C4)cc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is KBNRVITYEPIAEL-DEBAVGCRSA-N. The full InChI is InChI=1S/C32H34Cl2FN5O2/c1-3-38-13-21-9-20(10-22(21)14-38)18-5-7-19(8-6-18)24-12-26(33)25-16-40(37-29(25)28(24)34)31(32(41)42-4-2)30-27-11-23(35)15-39(27)17-36-30/h5-8,12,16-17,20-23,31H,3-4,9-11,13-15H2,1-2H3/t20?,21-,22+,23-,31?/m1/s1.
What are the key properties of ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 610.56 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4-[(3aS,6aR)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]-4,7-dichloroindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 155413083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).