5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C22H25ClFN3O — CID 10001131

IUPAC5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25ClFN3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3
InChIKeyNQDMTRBREOVHIH-UHFFFAOYSA-N
MW401.91 g/mol
LogP4.49
Rot. Bonds5

About 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10001131) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10001131
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25ClFN3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3
InChIKeyNQDMTRBREOVHIH-UHFFFAOYSA-N
XLogP4.49
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 10001131) is 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCN)c1ccccc1.
What is the InChIKey of 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is NQDMTRBREOVHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3.
What are the key properties of 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 401.91 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10001131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).