N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

C22H23F2N3O — CID 78864642

IUPACN-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H23F2N3O/c1-14-11-19(16(3)27(14)13-18-7-5-6-10-25-18)22(28)26(4)15(2)17-8-9-20(23)21(24)12-17/h5-12,15H,13H2,1-4H3
InChIKeyFVRKVCHATCDKFY-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.66
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide

N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 78864642) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID78864642
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H23F2N3O/c1-14-11-19(16(3)27(14)13-18-7-5-6-10-25-18)22(28)26(4)15(2)17-8-9-20(23)21(24)12-17/h5-12,15H,13H2,1-4H3
InChIKeyFVRKVCHATCDKFY-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide (CID 78864642) is N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c(C)n1Cc1ccccn1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is FVRKVCHATCDKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-14-11-19(16(3)27(14)13-18-7-5-6-10-25-18)22(28)26(4)15(2)17-8-9-20(23)21(24)12-17/h5-12,15H,13H2,1-4H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide?
N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-N,2,5-trimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78864642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).