N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

C21H16F2N4O2 — CID 156599917

IUPACN-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H16F2N4O2/c22-14-8-7-12(11-15(14)23)24-21(28)19-25-17-13-5-1-2-6-16(13)29-18(17)20(26-19)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10H2,(H,24,28)
InChIKeySTXJUCWRKVQDQF-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.51
Rot. Bonds3

About N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (PubChem CID 156599917) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
PubChem CID156599917
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC NameN-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C21H16F2N4O2/c22-14-8-7-12(11-15(14)23)24-21(28)19-25-17-13-5-1-2-6-16(13)29-18(17)20(26-19)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10H2,(H,24,28)
InChIKeySTXJUCWRKVQDQF-UHFFFAOYSA-N
XLogP4.51
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (CID 156599917) is N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1nc(N2CCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is STXJUCWRKVQDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c22-14-8-7-12(11-15(14)23)24-21(28)19-25-17-13-5-1-2-6-16(13)29-18(17)20(26-19)27-9-3-4-10-27/h1-2,5-8,11H,3-4,9-10H2,(H,24,28).
What are the key properties of N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 156599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).