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

C32H37F2N5O2 — CID 155412764

IUPACethyl 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
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(C)c2n1
InChIInChI=1S/C32H37F2N5O2/c1-5-37-12-11-24(27(34)17-37)21-7-9-22(10-8-21)25-13-19(3)26-16-39(36-29(26)20(25)4)31(32(40)41-6-2)30-28-14-23(33)15-38(28)18-35-30/h7-10,13,16,18,23-24,27,31H,5-6,11-12,14-15,17H2,1-4H3/t23-,24-,27+,31?/m1/s1
InChIKeyYXBNYUOVFMSOIT-GSVMSLKMSA-N
MW561.68 g/mol
LogP5.71
Rot. Bonds7

About 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

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 (PubChem CID 155412764) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID155412764
Molecular FormulaC32H37F2N5O2
Molecular Weight561.68 g/mol
Exact Mass561.29
IUPAC Nameethyl 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
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(C)c2n1
InChIInChI=1S/C32H37F2N5O2/c1-5-37-12-11-24(27(34)17-37)21-7-9-22(10-8-21)25-13-19(3)26-16-39(36-29(26)20(25)4)31(32(40)41-6-2)30-28-14-23(33)15-38(28)18-35-30/h7-10,13,16,18,23-24,27,31H,5-6,11-12,14-15,17H2,1-4H3/t23-,24-,27+,31?/m1/s1
InChIKeyYXBNYUOVFMSOIT-GSVMSLKMSA-N
XLogP5.71
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(C)c2n1.
What is the InChIKey of 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?
The InChIKey is YXBNYUOVFMSOIT-GSVMSLKMSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-5-37-12-11-24(27(34)17-37)21-7-9-22(10-8-21)25-13-19(3)26-16-39(36-29(26)20(25)4)31(32(40)41-6-2)30-28-14-23(33)15-38(28)18-35-30/h7-10,13,16,18,23-24,27,31H,5-6,11-12,14-15,17H2,1-4H3/t23-,24-,27+,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.68 g/mol, XLogP of 5.71, 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-[(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 is sourced from PubChem (CID 155412764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).