methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H19F2N3O3 — CID 55862419

IUPACmethyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)c(N(C)C)c(F)c2)c1C
InChIInChI=1S/C17H19F2N3O3/c1-8-13(17(24)25-5)9(2)20-14(8)16(23)21-10-6-11(18)15(22(3)4)12(19)7-10/h6-7,20H,1-5H3,(H,21,23)
InChIKeyVQVQSHALDSPXKT-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.01
Rot. Bonds4

About methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55862419) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55862419
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Namemethyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)c(N(C)C)c(F)c2)c1C
InChIInChI=1S/C17H19F2N3O3/c1-8-13(17(24)25-5)9(2)20-14(8)16(23)21-10-6-11(18)15(22(3)4)12(19)7-10/h6-7,20H,1-5H3,(H,21,23)
InChIKeyVQVQSHALDSPXKT-UHFFFAOYSA-N
XLogP3.01
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 36545122
methyl 2,4-dimethyl-5-[(4-pyridin-4-yloxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 49415568
methyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34552152
methyl 2,4-dimethyl-5-[(3-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 18106984

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55862419) is methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2cc(F)c(N(C)C)c(F)c2)c1C.
What is the InChIKey of methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VQVQSHALDSPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-8-13(17(24)25-5)9(2)20-14(8)16(23)21-10-6-11(18)15(22(3)4)12(19)7-10/h6-7,20H,1-5H3,(H,21,23).
What are the key properties of methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55862419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).