2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide

C17H18FN3O2 — CID 96528892

IUPAC2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
SMILESCN(C(=O)c1cc(C(N)=O)c[nH]1)[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C17H18FN3O2/c1-21(17(23)14-8-12(9-20-14)16(19)22)15(10-2-3-10)11-4-6-13(18)7-5-11/h4-10,15,20H,2-3H2,1H3,(H2,19,22)/t15-/m0/s1
InChIKeyKTYJDZCVQUFNKP-HNNXBMFYSA-N
MW315.35 g/mol
LogP2.48
Rot. Bonds5

About 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide

2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide (PubChem CID 96528892) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
PubChem CID96528892
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
SMILESCN(C(=O)c1cc(C(N)=O)c[nH]1)[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C17H18FN3O2/c1-21(17(23)14-8-12(9-20-14)16(19)22)15(10-2-3-10)11-4-6-13(18)7-5-11/h4-10,15,20H,2-3H2,1H3,(H2,19,22)/t15-/m0/s1
InChIKeyKTYJDZCVQUFNKP-HNNXBMFYSA-N
XLogP2.48
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(2R,3R)-3-(4-chlorophenyl)butan-2-yl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide
CID 124609410
2-N-(cyclopropylmethyl)-2-N-(1-phenylethyl)-1H-pyrrole-2,4-dicarboxamide
CID 71862208
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 71850253
N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 96997676
(4S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 96997674
N-[cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-2-(5-propan-2-yltetrazol-1-yl)acetamide
CID 71983293
N-(2-amino-1-cyclopropylethyl)-4-chloro-N-methyl-1H-pyrrole-2-carboxamide
CID 116651837
5-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 175262001
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
4-(2-cyclopropylpropanoyl)-1H-pyrrole-2-carboxylic acid
CID 83154757
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 66994456
2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]thiophene-2,4-dicarboxamide
CID 95616963

Frequently Asked Questions

What is the IUPAC name of 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide (CID 96528892) is 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide is CN(C(=O)c1cc(C(N)=O)c[nH]1)[C@H](c1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
The InChIKey is KTYJDZCVQUFNKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-21(17(23)14-8-12(9-20-14)16(19)22)15(10-2-3-10)11-4-6-13(18)7-5-11/h4-10,15,20H,2-3H2,1H3,(H2,19,22)/t15-/m0/s1.
What are the key properties of 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide?
2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide has a molecular weight of 315.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-2-N-methyl-1H-pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 96528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).