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

C23H22FN7O2 — CID 121432974

IUPAC5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N,N,4-trimethylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N(C)C)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H22FN7O2/c1-13-8-19(22(32)30(2)3)25-9-15(13)17-11-27-23(31-12-28-29-21(17)31)26-10-16-14-6-7-33-20(14)5-4-18(16)24/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,26,27)
InChIKeyAAJAVYJCVGGOEZ-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,4-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,4-trimethylpyridine-2-carboxamide (PubChem CID 121432974) 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,4-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,4-trimethylpyridine-2-carboxamide
PubChem CID121432974
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,4-trimethylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N(C)C)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H22FN7O2/c1-13-8-19(22(32)30(2)3)25-9-15(13)17-11-27-23(31-12-28-29-21(17)31)26-10-16-14-6-7-33-20(14)5-4-18(16)24/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,26,27)
InChIKeyAAJAVYJCVGGOEZ-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,4-trimethylpyridine-2-carboxamide with MolForge

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Related Compounds

Mak-683
CID 121412508
4-(azetidine-1-carbonyl)-N-[2-[3-(2-fluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378843
4-(azetidine-1-carbonyl)-N-[2-[3-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378844
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[2-(2-fluoro-ethoxy)-phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666030
Mbm-55
CID 137636872
4-(azetidine-1-carbonyl)-N-[2-[2-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414845
5-N-[2-[3-(fluoromethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468453
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-(3-methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468648
5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381454
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411827
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524

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,4-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,4-trimethylpyridine-2-carboxamide (CID 121432974) 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,4-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,4-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,4-trimethylpyridine-2-carboxamide is Cc1cc(C(=O)N(C)C)ncc1-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,4-trimethylpyridine-2-carboxamide?
The InChIKey is AAJAVYJCVGGOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-13-8-19(22(32)30(2)3)25-9-15(13)17-11-27-23(31-12-28-29-21(17)31)26-10-16-14-6-7-33-20(14)5-4-18(16)24/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,26,27).
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,4-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,4-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,4-trimethylpyridine-2-carboxamide is sourced from PubChem (CID 121432974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).