[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate

C29H31F2N5O3 — CID 175455545

IUPAC[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate
SMILESCC(=O)OCC(c1ncn2c1CCC2)n1cc2c(C(F)F)cc(-c3ccc(N4CCOCC4)cc3)c(C)c2n1
InChIInChI=1S/C29H31F2N5O3/c1-18-22(20-5-7-21(8-6-20)34-10-12-38-13-11-34)14-23(29(30)31)24-15-36(33-27(18)24)26(16-39-19(2)37)28-25-4-3-9-35(25)17-32-28/h5-8,14-15,17,26,29H,3-4,9-13,16H2,1-2H3
InChIKeyMVBVSBQYKCNDLN-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.08
Rot. Bonds7

About [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate

[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate (PubChem CID 175455545) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate
PubChem CID175455545
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate
SMILESCC(=O)OCC(c1ncn2c1CCC2)n1cc2c(C(F)F)cc(-c3ccc(N4CCOCC4)cc3)c(C)c2n1
InChIInChI=1S/C29H31F2N5O3/c1-18-22(20-5-7-21(8-6-20)34-10-12-38-13-11-34)14-23(29(30)31)24-15-36(33-27(18)24)26(16-39-19(2)37)28-25-4-3-9-35(25)17-32-28/h5-8,14-15,17,26,29H,3-4,9-13,16H2,1-2H3
InChIKeyMVBVSBQYKCNDLN-UHFFFAOYSA-N
XLogP5.08
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate?
The IUPAC name of [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate (CID 175455545) is [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate.
What is the SMILES notation for [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate?
The canonical SMILES for [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate is CC(=O)OCC(c1ncn2c1CCC2)n1cc2c(C(F)F)cc(-c3ccc(N4CCOCC4)cc3)c(C)c2n1.
What is the InChIKey of [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate?
The InChIKey is MVBVSBQYKCNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-18-22(20-5-7-21(8-6-20)34-10-12-38-13-11-34)14-23(29(30)31)24-15-36(33-27(18)24)26(16-39-19(2)37)28-25-4-3-9-35(25)17-32-28/h5-8,14-15,17,26,29H,3-4,9-13,16H2,1-2H3.
What are the key properties of [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate?
[2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate has a molecular weight of 535.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)ethyl] acetate is sourced from PubChem (CID 175455545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).