ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C33H38F3N5O2 — CID 174168350

About ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 174168350) has the molecular formula C33H38F3N5O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• PubChem CID: 174168350
• Molecular Formula: C33H38F3N5O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
• SMILES: CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(C(F)F)cc(-c3ccc(C4CCN(CC(C)F)CC4)cc3)c(C)c2n1
• InChI: InChI=1S/C33H38F3N5O2/c1-4-43-33(42)31(30-28-6-5-13-40(28)19-37-30)41-18-27-26(32(35)36)16-25(21(3)29(27)38-41)24-9-7-22(8-10-24)23-11-14-39(15-12-23)17-20(2)34/h7-10,16,18-20,23,31-32H,4-6,11-15,17H2,1-3H3
• InChIKey: GIQSXTWICWDXIA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 65.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The IUPAC name of ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 174168350) is ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

What is the SMILES notation for ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The canonical SMILES for ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(C(F)F)cc(-c3ccc(C4CCN(CC(C)F)CC4)cc3)c(C)c2n1.

What is the InChIKey of ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

The InChIKey is GIQSXTWICWDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O2/c1-4-43-33(42)31(30-28-6-5-13-40(28)19-37-30)41-18-27-26(32(35)36)16-25(21(3)29(27)38-41)24-9-7-22(8-10-24)23-11-14-39(15-12-23)17-20(2)34/h7-10,16,18-20,23,31-32H,4-6,11-15,17H2,1-3H3.

What are the key properties of ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?

ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 593.69 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 174168350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).