[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C22H25FN2O3 — CID 47009853

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(Cc2ccccc2F)C2CC2)c(C)n1C1CC1
InChIInChI=1S/C22H25FN2O3/c1-14-11-19(15(2)25(14)18-9-10-18)22(27)28-13-21(26)24(17-7-8-17)12-16-5-3-4-6-20(16)23/h3-6,11,17-18H,7-10,12-13H2,1-2H3
InChIKeyAUTHPLMRARKUFY-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.93
Rot. Bonds7

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 47009853) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID47009853
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N(Cc2ccccc2F)C2CC2)c(C)n1C1CC1
InChIInChI=1S/C22H25FN2O3/c1-14-11-19(15(2)25(14)18-9-10-18)22(27)28-13-21(26)24(17-7-8-17)12-16-5-3-4-6-20(16)23/h3-6,11,17-18H,7-10,12-13H2,1-2H3
InChIKeyAUTHPLMRARKUFY-UHFFFAOYSA-N
XLogP3.93
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577346
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927485
[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672953
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808704
1-cyclopropyl-N-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 9456045
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559808
1-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34729662
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 47009853) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2F)C2CC2)c(C)n1C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is AUTHPLMRARKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14-11-19(15(2)25(14)18-9-10-18)22(27)28-13-21(26)24(17-7-8-17)12-16-5-3-4-6-20(16)23/h3-6,11,17-18H,7-10,12-13H2,1-2H3.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 47009853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).