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

C25H26FN7O — CID 129456345

IUPAC1-[(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
SMILESCc1ccc2ncnc(NCCC(=O)N3CCC[C@H]3c3n[nH]c(Cc4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C25H26FN7O/c1-16-4-9-20-19(13-16)24(29-15-28-20)27-11-10-23(34)33-12-2-3-21(33)25-30-22(31-32-25)14-17-5-7-18(26)8-6-17/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,27,28,29)(H,30,31,32)/t21-/m0/s1
InChIKeyLNSFPVKVZSJNLT-NRFANRHFSA-N
MW459.53 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 129456345) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID129456345
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[(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
SMILESCc1ccc2ncnc(NCCC(=O)N3CCC[C@H]3c3n[nH]c(Cc4ccc(F)cc4)n3)c2c1
InChIInChI=1S/C25H26FN7O/c1-16-4-9-20-19(13-16)24(29-15-28-20)27-11-10-23(34)33-12-2-3-21(33)25-30-22(31-32-25)14-17-5-7-18(26)8-6-17/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,27,28,29)(H,30,31,32)/t21-/m0/s1
InChIKeyLNSFPVKVZSJNLT-NRFANRHFSA-N
XLogP3.95
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 124989338
[(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
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 91653832
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
[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
3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110264000

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2ncnc(NCCC(=O)N3CCC[C@H]3c3n[nH]c(Cc4ccc(F)cc4)n3)c2c1.
What is the InChIKey of 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?
The InChIKey is LNSFPVKVZSJNLT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-16-4-9-20-19(13-16)24(29-15-28-20)27-11-10-23(34)33-12-2-3-21(33)25-30-22(31-32-25)14-17-5-7-18(26)8-6-17/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,27,28,29)(H,30,31,32)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129456345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).