N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C20H17FN4O2S — CID 45165630

IUPACN-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C20H17FN4O2S/c1-28-20-16(3-2-4-24-20)19(26)25-10-15-6-12-5-14(21)7-17(18(12)27-15)13-8-22-11-23-9-13/h2-5,7-9,11,15H,6,10H2,1H3,(H,25,26)
InChIKeyMJFCXGVISLHRAO-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.13
Rot. Bonds5

About N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 45165630) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID45165630
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C20H17FN4O2S/c1-28-20-16(3-2-4-24-20)19(26)25-10-15-6-12-5-14(21)7-17(18(12)27-15)13-8-22-11-23-9-13/h2-5,7-9,11,15H,6,10H2,1H3,(H,25,26)
InChIKeyMJFCXGVISLHRAO-UHFFFAOYSA-N
XLogP3.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-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-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 45165630) is N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1.
What is the InChIKey of N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is MJFCXGVISLHRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-28-20-16(3-2-4-24-20)19(26)25-10-15-6-12-5-14(21)7-17(18(12)27-15)13-8-22-11-23-9-13/h2-5,7-9,11,15H,6,10H2,1H3,(H,25,26).
What are the key properties of N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 45165630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).