methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate

C31H31F2N5O4 — CID 71283568

IUPACmethyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccn3c(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)ccc4F)cnc3c2)cc1F
InChIInChI=1S/C31H31F2N5O4/c1-31(2)10-4-12-37(31)14-11-34-28(39)21-6-8-23(32)25(16-21)36-29(40)26-18-35-27-17-20(9-13-38(26)27)19-5-7-22(24(33)15-19)30(41)42-3/h5-9,13,15-18H,4,10-12,14H2,1-3H3,(H,34,39)(H,36,40)
InChIKeyFNNVHKOZAHIQNH-UHFFFAOYSA-N
MW575.62 g/mol
LogP4.92
Rot. Bonds8

About methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate

methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate (PubChem CID 71283568) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate
PubChem CID71283568
Molecular FormulaC31H31F2N5O4
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC Namemethyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccn3c(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)ccc4F)cnc3c2)cc1F
InChIInChI=1S/C31H31F2N5O4/c1-31(2)10-4-12-37(31)14-11-34-28(39)21-6-8-23(32)25(16-21)36-29(40)26-18-35-27-17-20(9-13-38(26)27)19-5-7-22(24(33)15-19)30(41)42-3/h5-9,13,15-18H,4,10-12,14H2,1-3H3,(H,34,39)(H,36,40)
InChIKeyFNNVHKOZAHIQNH-UHFFFAOYSA-N
XLogP4.92
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate (CID 71283568) is methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccn3c(C(=O)Nc4cc(C(=O)NCCN5CCCC5(C)C)ccc4F)cnc3c2)cc1F.
What is the InChIKey of methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate?
The InChIKey is FNNVHKOZAHIQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-31(2)10-4-12-37(31)14-11-34-28(39)21-6-8-23(32)25(16-21)36-29(40)26-18-35-27-17-20(9-13-38(26)27)19-5-7-22(24(33)15-19)30(41)42-3/h5-9,13,15-18H,4,10-12,14H2,1-3H3,(H,34,39)(H,36,40).
What are the key properties of methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate?
methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate has a molecular weight of 575.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]-2-fluorobenzoate is sourced from PubChem (CID 71283568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).