6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide

C18H17FN6O — CID 167983534

IUPAC6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
SMILESO=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc(F)cc2c1CNCC2
InChIInChI=1S/C18H17FN6O/c19-12-7-11-4-6-20-9-14(11)13(8-12)18(26)22-10-16-23-17(25-24-16)15-3-1-2-5-21-15/h1-3,5,7-8,20H,4,6,9-10H2,(H,22,26)(H,23,24,25)
InChIKeyRFSKXRPAGURVLN-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.58
Rot. Bonds4

About 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide

6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide (PubChem CID 167983534) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
PubChem CID167983534
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
SMILESO=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc(F)cc2c1CNCC2
InChIInChI=1S/C18H17FN6O/c19-12-7-11-4-6-20-9-14(11)13(8-12)18(26)22-10-16-23-17(25-24-16)15-3-1-2-5-21-15/h1-3,5,7-8,20H,4,6,9-10H2,(H,22,26)(H,23,24,25)
InChIKeyRFSKXRPAGURVLN-UHFFFAOYSA-N
XLogP1.58
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide?
The IUPAC name of 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide (CID 167983534) is 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide is O=C(NCc1nc(-c2ccccn2)n[nH]1)c1cc(F)cc2c1CNCC2.
What is the InChIKey of 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide?
The InChIKey is RFSKXRPAGURVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c19-12-7-11-4-6-20-9-14(11)13(8-12)18(26)22-10-16-23-17(25-24-16)15-3-1-2-5-21-15/h1-3,5,7-8,20H,4,6,9-10H2,(H,22,26)(H,23,24,25).
What are the key properties of 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide?
6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 167983534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).