ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C31H34ClF2N5O2 — CID 155412856

IUPACethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21?,22-,25+,30?/m1/s1
InChIKeyMUWCDVHMSVYNFX-PSIXWLAYSA-N
MW582.10 g/mol
LogP6.06
Rot. Bonds7

About ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155412856) has the molecular formula C31H34ClF2N5O2 and a molecular weight of 582.10 g/mol. Its IUPAC name is ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID155412856
Molecular FormulaC31H34ClF2N5O2
Molecular Weight582.10 g/mol
Exact Mass581.24
IUPAC Nameethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21?,22-,25+,30?/m1/s1
InChIKeyMUWCDVHMSVYNFX-PSIXWLAYSA-N
XLogP6.06
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate with MolForge

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Related Compounds

ethyl 2-[6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155412764
ethyl (2R)-2-[6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155412765
ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155412855
ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155412869
ethyl 2-[4-chloro-7-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155412962
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
ethyl 2-[7-chloro-4-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155412972
2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
CID 155413000
2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
CID 155413002
ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[4-fluoro-6-(3-fluoro-4-morpholin-4-ylphenyl)indazol-2-yl]acetate
CID 155413042
tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 155413059
2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
CID 155413063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155412856) is ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-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-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-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(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is MUWCDVHMSVYNFX-PSIXWLAYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21?,22-,25+,30?/m1/s1.
What are the key properties of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 582.10 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155412856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).