(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid

C17H15FN8O3 — CID 174160058

IUPAC(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H](Nc2nn3ccc(-c4cnc5nccn5c4)c3c(=O)[nH]2)C1
InChIInChI=1S/C17H15FN8O3/c18-11-7-25(17(28)29)8-12(11)21-15-22-14(27)13-10(1-3-26(13)23-15)9-5-20-16-19-2-4-24(16)6-9/h1-6,11-12H,7-8H2,(H,28,29)(H2,21,22,23,27)/t11-,12+/m0/s1
InChIKeyWVPJAOSIAQDTDA-NWDGAFQWSA-N
MW398.36 g/mol
LogP0.84
Rot. Bonds3

About (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid

(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 174160058) has the molecular formula C17H15FN8O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid
PubChem CID174160058
Molecular FormulaC17H15FN8O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)[C@H](Nc2nn3ccc(-c4cnc5nccn5c4)c3c(=O)[nH]2)C1
InChIInChI=1S/C17H15FN8O3/c18-11-7-25(17(28)29)8-12(11)21-15-22-14(27)13-10(1-3-26(13)23-15)9-5-20-16-19-2-4-24(16)6-9/h1-6,11-12H,7-8H2,(H,28,29)(H2,21,22,23,27)/t11-,12+/m0/s1
InChIKeyWVPJAOSIAQDTDA-NWDGAFQWSA-N
XLogP0.84
TPSA132.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone
CID 170641792
1-[3-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]azetidin-1-yl]ethanone
CID 170641808
ethane;N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;propane
CID 170641793
cyclopropyl-[(4S)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,4-dimethylpiperidin-1-yl]methanone
CID 177156880
N-[4-(difluoromethoxy)cyclohexyl]-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642705
N-(3,3-difluorocyclopentyl)-5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170657515
3,3-difluoro-1-methylpyrrolidine;5-imidazo[1,2-a]pyrimidin-6-yl-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642898
3-[(3R,4S)-4-[[5-[1-(2,2-difluoroethyl)-6-fluoro-4-methyl-2,3-dihydro-1,5-benzodiazepin-8-yl]-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]oxetane-3-carbonitrile
CID 170642887
(3S,4S)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 67426438
1-[7-[(5-imidazo[1,2-a]pyrimidin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168772915
1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642213
1-[2-[(5-imidazo[1,2-a]pyridin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 170642298

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid (CID 174160058) is (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)[C@H](Nc2nn3ccc(-c4cnc5nccn5c4)c3c(=O)[nH]2)C1.
What is the InChIKey of (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WVPJAOSIAQDTDA-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H15FN8O3/c18-11-7-25(17(28)29)8-12(11)21-15-22-14(27)13-10(1-3-26(13)23-15)9-5-20-16-19-2-4-24(16)6-9/h1-6,11-12H,7-8H2,(H,28,29)(H2,21,22,23,27)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid?
(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 398.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).