N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide

C22H15FN6O2 — CID 71723578

IUPACN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccco1
InChIInChI=1S/C22H15FN6O2/c23-16-10-5-4-9-15(16)13-29-21-18(27-28-29)20(26-22(30)17-11-6-12-31-17)24-19(25-21)14-7-2-1-3-8-14/h1-12H,13H2,(H,24,25,26,30)
InChIKeyQIBAMLNBYLUZGF-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.92
Rot. Bonds5

About N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide

N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide (PubChem CID 71723578) has the molecular formula C22H15FN6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide
PubChem CID71723578
Molecular FormulaC22H15FN6O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccco1
InChIInChI=1S/C22H15FN6O2/c23-16-10-5-4-9-15(16)13-29-21-18(27-28-29)20(26-22(30)17-11-6-12-31-17)24-19(25-21)14-7-2-1-3-8-14/h1-12H,13H2,(H,24,25,26,30)
InChIKeyQIBAMLNBYLUZGF-UHFFFAOYSA-N
XLogP3.92
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide (CID 71723578) is N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1ccco1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide?
The InChIKey is QIBAMLNBYLUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2/c23-16-10-5-4-9-15(16)13-29-21-18(27-28-29)20(26-22(30)17-11-6-12-31-17)24-19(25-21)14-7-2-1-3-8-14/h1-12H,13H2,(H,24,25,26,30).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]furan-2-carboxamide is sourced from PubChem (CID 71723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).