5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C23H26ClFN4O2 — CID 10478660

IUPAC5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(N)=O)c1ccccc1
InChIInChI=1S/C23H26ClFN4O2/c1-28(2)22(31)29-15-16(19-13-18(24)9-10-20(19)25)14-23(29,11-6-12-27-21(26)30)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H3,26,27,30)
InChIKeyGTUNBEGPCMLRIS-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.20
Rot. Bonds6

About 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10478660) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10478660
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(N)=O)c1ccccc1
InChIInChI=1S/C23H26ClFN4O2/c1-28(2)22(31)29-15-16(19-13-18(24)9-10-20(19)25)14-23(29,11-6-12-27-21(26)30)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H3,26,27,30)
InChIKeyGTUNBEGPCMLRIS-UHFFFAOYSA-N
XLogP4.20
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 10478660) is 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNC(N)=O)c1ccccc1.
What is the InChIKey of 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is GTUNBEGPCMLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-28(2)22(31)29-15-16(19-13-18(24)9-10-20(19)25)14-23(29,11-6-12-27-21(26)30)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3,(H3,26,27,30).
What are the key properties of 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(carbamoylamino)propyl]-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10478660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).