7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H22FN7O — CID 131635529

IUPAC7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@H]1CN(Cc2ncccn2)C[C@H]1C1NC(=O)c2cnc(-c3ccc(F)cc3)n2N1
InChIInChI=1S/C21H22FN7O/c1-13-10-28(12-18-23-7-2-8-24-18)11-16(13)19-26-21(30)17-9-25-20(29(17)27-19)14-3-5-15(22)6-4-14/h2-9,13,16,19,27H,10-12H2,1H3,(H,26,30)/t13-,16-,19?/m1/s1
InChIKeyMTVYBRFBKKXMEN-ATSUZXQRSA-N
MW407.45 g/mol
LogP1.86
Rot. Bonds4

About 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 131635529) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID131635529
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC[C@@H]1CN(Cc2ncccn2)C[C@H]1C1NC(=O)c2cnc(-c3ccc(F)cc3)n2N1
InChIInChI=1S/C21H22FN7O/c1-13-10-28(12-18-23-7-2-8-24-18)11-16(13)19-26-21(30)17-9-25-20(29(17)27-19)14-3-5-15(22)6-4-14/h2-9,13,16,19,27H,10-12H2,1H3,(H,26,30)/t13-,16-,19?/m1/s1
InChIKeyMTVYBRFBKKXMEN-ATSUZXQRSA-N
XLogP1.86
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 131635529) is 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is C[C@@H]1CN(Cc2ncccn2)C[C@H]1C1NC(=O)c2cnc(-c3ccc(F)cc3)n2N1.
What is the InChIKey of 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is MTVYBRFBKKXMEN-ATSUZXQRSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-10-28(12-18-23-7-2-8-24-18)11-16(13)19-26-21(30)17-9-25-20(29(17)27-19)14-3-5-15(22)6-4-14/h2-9,13,16,19,27H,10-12H2,1H3,(H,26,30)/t13-,16-,19?/m1/s1.
What are the key properties of 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 407.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 131635529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).