4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide

C20H20ClF2N3O3 — CID 126493638

IUPAC4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C2(C(=O)NC(C)(C)C)CC2=O)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C20H20ClF2N3O3/c1-19(2,3)25-18(29)20(8-15(20)27)10-5-14(26(4)9-10)17(28)24-11-6-12(21)16(23)13(22)7-11/h5-7,9H,8H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKOWIUSHLRNGQQS-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.33
Rot. Bonds4

About 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide

4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 126493638) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID126493638
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C2(C(=O)NC(C)(C)C)CC2=O)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C20H20ClF2N3O3/c1-19(2,3)25-18(29)20(8-15(20)27)10-5-14(26(4)9-10)17(28)24-11-6-12(21)16(23)13(22)7-11/h5-7,9H,8H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKOWIUSHLRNGQQS-UHFFFAOYSA-N
XLogP3.33
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-carbamoylcyclopropyl)methylsulfonyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 158952621
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[1-(trifluoromethyl)cyclopropyl]sulfinamoylpyrrole-2-carboxamide
CID 126493608
N-(3-chloro-4,5-difluorophenyl)-4-[(1-fluoro-2-methylpropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294839
N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl)sulfamoyl]pyrrole-2-carboxamide
CID 121294979
N-(3-chloro-4,5-difluorophenyl)-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294880
4-[(tert-butylamino)sulfanylamino]-3-chloro-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 142392399
3-chloro-N-(3-chloro-4,5-difluorophenyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoylamino)pyrrole-2-carboxamide
CID 142392507
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107574504
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-(2-methylpropylsulfonyl)pyrrole-2-carboxamide
CID 152808936

Frequently Asked Questions

What is the IUPAC name of 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide (CID 126493638) is 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide is Cn1cc(C2(C(=O)NC(C)(C)C)CC2=O)cc1C(=O)Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is KOWIUSHLRNGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-19(2,3)25-18(29)20(8-15(20)27)10-5-14(26(4)9-10)17(28)24-11-6-12(21)16(23)13(22)7-11/h5-7,9H,8H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide?
4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 423.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tert-butylcarbamoyl)-2-oxocyclopropyl]-N-(3-chloro-4,5-difluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 126493638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).