ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate

C37H42F3N5O3 — CID 163388450

IUPACethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(C(F)(F)F)cc(-c3ccc(C45CC(CN6CCC(CO)CC6)(C4)C5)cc3)c(C)c2n1
InChIInChI=1S/C37H42F3N5O3/c1-3-48-34(47)33(32-30-5-4-12-44(30)22-41-32)45-16-28-29(37(38,39)40)15-27(23(2)31(28)42-45)25-6-8-26(9-7-25)36-18-35(19-36,20-36)21-43-13-10-24(17-46)11-14-43/h6-9,15-16,22,24,33,46H,3-5,10-14,17-21H2,1-2H3
InChIKeyPKGYRBZZCYXASH-UHFFFAOYSA-N
MW661.77 g/mol
LogP6.45
Rot. Bonds9

About ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate

ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate (PubChem CID 163388450) has the molecular formula C37H42F3N5O3 and a molecular weight of 661.77 g/mol. Its IUPAC name is ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate
PubChem CID163388450
Molecular FormulaC37H42F3N5O3
Molecular Weight661.77 g/mol
Exact Mass661.32
IUPAC Nameethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(C(F)(F)F)cc(-c3ccc(C45CC(CN6CCC(CO)CC6)(C4)C5)cc3)c(C)c2n1
InChIInChI=1S/C37H42F3N5O3/c1-3-48-34(47)33(32-30-5-4-12-44(30)22-41-32)45-16-28-29(37(38,39)40)15-27(23(2)31(28)42-45)25-6-8-26(9-7-25)36-18-35(19-36,20-36)21-43-13-10-24(17-46)11-14-43/h6-9,15-16,22,24,33,46H,3-5,10-14,17-21H2,1-2H3
InChIKeyPKGYRBZZCYXASH-UHFFFAOYSA-N
XLogP6.45
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate?
The IUPAC name of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate (CID 163388450) is ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate?
The canonical SMILES for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate is CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(C(F)(F)F)cc(-c3ccc(C45CC(CN6CCC(CO)CC6)(C4)C5)cc3)c(C)c2n1.
What is the InChIKey of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate?
The InChIKey is PKGYRBZZCYXASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N5O3/c1-3-48-34(47)33(32-30-5-4-12-44(30)22-41-32)45-16-28-29(37(38,39)40)15-27(23(2)31(28)42-45)25-6-8-26(9-7-25)36-18-35(19-36,20-36)21-43-13-10-24(17-46)11-14-43/h6-9,15-16,22,24,33,46H,3-5,10-14,17-21H2,1-2H3.
What are the key properties of ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate?
ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate has a molecular weight of 661.77 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-7-methyl-4-(trifluoromethyl)indazol-2-yl]acetate is sourced from PubChem (CID 163388450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).