N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide

C23H20N6O3 — CID 121268893

IUPACN-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(-c3nnn(CCCO)n3)c2)c1
InChIInChI=1S/C23H20N6O3/c1-16-8-11-32-21(16)23(31)25-20-5-2-4-17(13-20)6-7-18-12-19(15-24-14-18)22-26-28-29(27-22)9-3-10-30/h2,4-5,8,11-15,30H,3,9-10H2,1H3,(H,25,31)
InChIKeyOGVARLFWIBVKET-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.67
Rot. Bonds6

About N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide

N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide (PubChem CID 121268893) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide
PubChem CID121268893
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(-c3nnn(CCCO)n3)c2)c1
InChIInChI=1S/C23H20N6O3/c1-16-8-11-32-21(16)23(31)25-20-5-2-4-17(13-20)6-7-18-12-19(15-24-14-18)22-26-28-29(27-22)9-3-10-30/h2,4-5,8,11-15,30H,3,9-10H2,1H3,(H,25,31)
InChIKeyOGVARLFWIBVKET-UHFFFAOYSA-N
XLogP2.67
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide (CID 121268893) is N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(-c3nnn(CCCO)n3)c2)c1.
What is the InChIKey of N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide?
The InChIKey is OGVARLFWIBVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-16-8-11-32-21(16)23(31)25-20-5-2-4-17(13-20)6-7-18-12-19(15-24-14-18)22-26-28-29(27-22)9-3-10-30/h2,4-5,8,11-15,30H,3,9-10H2,1H3,(H,25,31).
What are the key properties of N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide?
N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[2-(3-hydroxypropyl)tetrazol-5-yl]-3-pyridinyl]ethynyl]phenyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 121268893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).