N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine

C25H22FN3O3S — CID 155239994

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnccc12
InChIInChI=1S/C25H22FN3O3S/c1-15-11-16(33(2,30)31)3-4-17(15)20-13-28-25(22-12-27-9-7-18(20)22)29-14-21-19-8-10-32-24(19)6-5-23(21)26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,28,29)
InChIKeyROJJVRUACBCCNT-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.69
Rot. Bonds5

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine (PubChem CID 155239994) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine
PubChem CID155239994
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnccc12
InChIInChI=1S/C25H22FN3O3S/c1-15-11-16(33(2,30)31)3-4-17(15)20-13-28-25(22-12-27-9-7-18(20)22)29-14-21-19-8-10-32-24(19)6-5-23(21)26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,28,29)
InChIKeyROJJVRUACBCCNT-UHFFFAOYSA-N
XLogP4.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine (CID 155239994) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine is Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnccc12.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine?
The InChIKey is ROJJVRUACBCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15-11-16(33(2,30)31)3-4-17(15)20-13-28-25(22-12-27-9-7-18(20)22)29-14-21-19-8-10-32-24(19)6-5-23(21)26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,28,29).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine has a molecular weight of 463.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-4-(2-methyl-4-methylsulfonylphenyl)-2,7-naphthyridin-1-amine is sourced from PubChem (CID 155239994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).