[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

C24H26FN9O — CID 125021773

IUPAC[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H26FN9O/c1-32(2)15-22-28-30-31-34(22)19-6-3-5-17(14-19)24(35)33-12-4-7-20(33)23-26-21(27-29-23)13-16-8-10-18(25)11-9-16/h3,5-6,8-11,14,20H,4,7,12-13,15H2,1-2H3,(H,26,27,29)/t20-/m1/s1
InChIKeyYMGRHJIALZDAOR-HXUWFJFHSA-N
MW475.53 g/mol
LogP2.55
Rot. Bonds7

About [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 125021773) has the molecular formula C24H26FN9O and a molecular weight of 475.53 g/mol. Its IUPAC name is [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID125021773
Molecular FormulaC24H26FN9O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C24H26FN9O/c1-32(2)15-22-28-30-31-34(22)19-6-3-5-17(14-19)24(35)33-12-4-7-20(33)23-26-21(27-29-23)13-16-8-10-18(25)11-9-16/h3,5-6,8-11,14,20H,4,7,12-13,15H2,1-2H3,(H,26,27,29)/t20-/m1/s1
InChIKeyYMGRHJIALZDAOR-HXUWFJFHSA-N
XLogP2.55
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 125019771
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458526
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458527
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
CID 110152885
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 91653832
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-1-one
CID 129456345
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 125021773) is [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is CN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@H]2c2n[nH]c(Cc3ccc(F)cc3)n2)c1.
What is the InChIKey of [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YMGRHJIALZDAOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN9O/c1-32(2)15-22-28-30-31-34(22)19-6-3-5-17(14-19)24(35)33-12-4-7-20(33)23-26-21(27-29-23)13-16-8-10-18(25)11-9-16/h3,5-6,8-11,14,20H,4,7,12-13,15H2,1-2H3,(H,26,27,29)/t20-/m1/s1.
What are the key properties of [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
[3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 475.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(dimethylamino)methyl]tetrazol-1-yl]phenyl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125021773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).