5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C16H14ClFN4O — CID 118445975

IUPAC5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2)n1-c1ccccc1
InChIInChI=1S/C16H14ClFN4O/c17-12-6-7-21-14(12)16(23)22(11-4-2-1-3-5-11)15(20-21)13-8-10(18)9-19-13/h1-7,10,13,19H,8-9H2/t10-,13-/m0/s1
InChIKeyWAKFMFVFEJOPIO-GWCFXTLKSA-N
MW332.77 g/mol
LogP2.51
Rot. Bonds2

About 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445975) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445975
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC Name5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2)n1-c1ccccc1
InChIInChI=1S/C16H14ClFN4O/c17-12-6-7-21-14(12)16(23)22(11-4-2-1-3-5-11)15(20-21)13-8-10(18)9-19-13/h1-7,10,13,19H,8-9H2/t10-,13-/m0/s1
InChIKeyWAKFMFVFEJOPIO-GWCFXTLKSA-N
XLogP2.51
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[1-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)prop-2-enyl]-4-methylbenzamide
CID 22180034
N-[(2-Chlorophenyl)methyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamide
CID 16017246
N-(2,5-difluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 16017273
N-(2-fluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514437
2-(1-keto-4-methyl-pyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 24791773
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514467
tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
N-(4-fluorophenyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514357
N-(2,4-difluorophenyl)-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514430
N-(4-fluorophenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514438
2-{4-Methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 46271459
N-(2,5-difluorophenyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)propanamide
CID 126457291

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445975) is 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WAKFMFVFEJOPIO-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c17-12-6-7-21-14(12)16(23)22(11-4-2-1-3-5-11)15(20-21)13-8-10(18)9-19-13/h1-7,10,13,19H,8-9H2/t10-,13-/m0/s1.
What are the key properties of 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 332.77 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).