5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide

C23H22FN7O2 — CID 121432992

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H22FN7O2/c1-13-14(4-6-19(28-13)22(32)30(2)3)17-11-26-23(31-12-27-29-21(17)31)25-10-16-15-8-9-33-20(15)7-5-18(16)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
InChIKeyDMOUAYZQHPZOBL-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.88
Rot. Bonds5

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide (PubChem CID 121432992) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide
PubChem CID121432992
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H22FN7O2/c1-13-14(4-6-19(28-13)22(32)30(2)3)17-11-26-23(31-12-27-29-21(17)31)25-10-16-15-8-9-33-20(15)7-5-18(16)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
InChIKeyDMOUAYZQHPZOBL-UHFFFAOYSA-N
XLogP2.88
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide (CID 121432992) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide is Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide?
The InChIKey is DMOUAYZQHPZOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-13-14(4-6-19(28-13)22(32)30(2)3)17-11-26-23(31-12-27-29-21(17)31)25-10-16-15-8-9-33-20(15)7-5-18(16)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26).
What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide?
5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,6-trimethylpyridine-2-carboxamide is sourced from PubChem (CID 121432992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).