N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide

C23H18FN5O2 — CID 45243143

IUPACN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCC1Cc2c(F)ccc(-c3ncccn3)c2O1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H18FN5O2/c24-20-8-7-18(22-25-9-4-10-26-22)21-19(20)11-17(31-21)13-27-23(30)15-12-28-29(14-15)16-5-2-1-3-6-16/h1-10,12,14,17H,11,13H2,(H,27,30)
InChIKeyUNQNHSMNRZVASI-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.20
Rot. Bonds5

About N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide

N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 45243143) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID45243143
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC NameN-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCC1Cc2c(F)ccc(-c3ncccn3)c2O1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H18FN5O2/c24-20-8-7-18(22-25-9-4-10-26-22)21-19(20)11-17(31-21)13-27-23(30)15-12-28-29(14-15)16-5-2-1-3-6-16/h1-10,12,14,17H,11,13H2,(H,27,30)
InChIKeyUNQNHSMNRZVASI-UHFFFAOYSA-N
XLogP3.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide (CID 45243143) is N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide is O=C(NCC1Cc2c(F)ccc(-c3ncccn3)c2O1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is UNQNHSMNRZVASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c24-20-8-7-18(22-25-9-4-10-26-22)21-19(20)11-17(31-21)13-27-23(30)15-12-28-29(14-15)16-5-2-1-3-6-16/h1-10,12,14,17H,11,13H2,(H,27,30).
What are the key properties of N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide?
N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 45243143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).