N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

C22H18F2N4O2 — CID 70233497

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)oc2ccc(F)cc12
InChIInChI=1S/C22H18F2N4O2/c1-12-16-10-14(23)4-7-19(16)30-20(12)22(29)28-15-5-6-17(24)13(9-15)11-27-18-3-2-8-26-21(18)25/h2-10,27H,11H2,1H3,(H2,25,26)(H,28,29)
InChIKeyMMDSADVTBYKZFR-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.86
Rot. Bonds5

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 70233497) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID70233497
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)oc2ccc(F)cc12
InChIInChI=1S/C22H18F2N4O2/c1-12-16-10-14(23)4-7-19(16)30-20(12)22(29)28-15-5-6-17(24)13(9-15)11-27-18-3-2-8-26-21(18)25/h2-10,27H,11H2,1H3,(H2,25,26)(H,28,29)
InChIKeyMMDSADVTBYKZFR-UHFFFAOYSA-N
XLogP4.86
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 70233497) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)oc2ccc(F)cc12.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is MMDSADVTBYKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-12-16-10-14(23)4-7-19(16)30-20(12)22(29)28-15-5-6-17(24)13(9-15)11-27-18-3-2-8-26-21(18)25/h2-10,27H,11H2,1H3,(H2,25,26)(H,28,29).
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70233497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).