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

C22H23FN4O2 — CID 45171987

IUPACN-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)n(C)n1
InChIInChI=1S/C22H23FN4O2/c1-3-5-17-11-20(27(2)26-17)22(28)25-13-18-9-16-8-15(10-19(23)21(16)29-18)14-6-4-7-24-12-14/h4,6-8,10-12,18H,3,5,9,13H2,1-2H3,(H,25,28)
InChIKeyAAOYRJCOEFWFBI-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.31
Rot. Bonds6

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

N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 45171987) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID45171987
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)n(C)n1
InChIInChI=1S/C22H23FN4O2/c1-3-5-17-11-20(27(2)26-17)22(28)25-13-18-9-16-8-15(10-19(23)21(16)29-18)14-6-4-7-24-12-14/h4,6-8,10-12,18H,3,5,9,13H2,1-2H3,(H,25,28)
InChIKeyAAOYRJCOEFWFBI-UHFFFAOYSA-N
XLogP3.31
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide (CID 45171987) is N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)n(C)n1.
What is the InChIKey of N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is AAOYRJCOEFWFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-3-5-17-11-20(27(2)26-17)22(28)25-13-18-9-16-8-15(10-19(23)21(16)29-18)14-6-4-7-24-12-14/h4,6-8,10-12,18H,3,5,9,13H2,1-2H3,(H,25,28).
What are the key properties of N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 45171987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).