N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C16H19FN2O3 — CID 97003403

IUPACN-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](O)CO)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-10-7-15(16(22)18-8-14(21)9-20)11(2)19(10)13-5-3-12(17)4-6-13/h3-7,14,20-21H,8-9H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyKKNCAOHEDKRBRW-CQSZACIVSA-N
MW306.34 g/mol
LogP1.32
Rot. Bonds5

About N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 97003403) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID97003403
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC NameN-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H](O)CO)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-10-7-15(16(22)18-8-14(21)9-20)11(2)19(10)13-5-3-12(17)4-6-13/h3-7,14,20-21H,8-9H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyKKNCAOHEDKRBRW-CQSZACIVSA-N
XLogP1.32
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003402
1-(4-fluorophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide;hydrochloride
CID 119502796
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55744895
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
2-[1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
CID 119217378

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 97003403) is N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC[C@@H](O)CO)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is KKNCAOHEDKRBRW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-7-15(16(22)18-8-14(21)9-20)11(2)19(10)13-5-3-12(17)4-6-13/h3-7,14,20-21H,8-9H2,1-2H3,(H,18,22)/t14-/m1/s1.
What are the key properties of N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 97003403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).