methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23FN2O3 — CID 8905823

IUPACmethyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(Cc2ccc(F)cc2)C2CC2)c1C
InChIInChI=1S/C20H23FN2O3/c1-12-18(20(25)26-3)13(2)22-19(12)17(24)11-23(16-8-9-16)10-14-4-6-15(21)7-5-14/h4-7,16,22H,8-11H2,1-3H3
InChIKeyMRQSZJSRWGNKKK-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.40
Rot. Bonds7

About methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8905823) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8905823
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Namemethyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(Cc2ccc(F)cc2)C2CC2)c1C
InChIInChI=1S/C20H23FN2O3/c1-12-18(20(25)26-3)13(2)22-19(12)17(24)11-23(16-8-9-16)10-14-4-6-15(21)7-5-14/h4-7,16,22H,8-11H2,1-3H3
InChIKeyMRQSZJSRWGNKKK-UHFFFAOYSA-N
XLogP3.40
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2S)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8906095
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 2-[cyclopentyl-[(4-fluorophenyl)methyl]amino]acetate
CID 79006293
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 8872677
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 27119187
methyl 5-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18151203
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8905823) is methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(Cc2ccc(F)cc2)C2CC2)c1C.
What is the InChIKey of methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MRQSZJSRWGNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-12-18(20(25)26-3)13(2)22-19(12)17(24)11-23(16-8-9-16)10-14-4-6-15(21)7-5-14/h4-7,16,22H,8-11H2,1-3H3.
What are the key properties of methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8905823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).