(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid

C20H20FN7O2 — CID 66992580

IUPAC(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid
SMILESCc1cc(Nc2nc(C(C[C@@H](N)C(=O)O)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-9-16(27-26-11)23-20-25-18(24-17-3-2-8-28(17)20)14(10-15(22)19(29)30)12-4-6-13(21)7-5-12/h2-9,14-15H,10,22H2,1H3,(H,29,30)(H2,23,24,25,26,27)/t14?,15-/m1/s1
InChIKeyFZKWQKZHROSEDU-YSSOQSIOSA-N
MW409.43 g/mol
LogP2.58
Rot. Bonds7

About (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid

(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid (PubChem CID 66992580) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid
PubChem CID66992580
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid
SMILESCc1cc(Nc2nc(C(C[C@@H](N)C(=O)O)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C20H20FN7O2/c1-11-9-16(27-26-11)23-20-25-18(24-17-3-2-8-28(17)20)14(10-15(22)19(29)30)12-4-6-13(21)7-5-12/h2-9,14-15H,10,22H2,1H3,(H,29,30)(H2,23,24,25,26,27)/t14?,15-/m1/s1
InChIKeyFZKWQKZHROSEDU-YSSOQSIOSA-N
XLogP2.58
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
(R)-2-((3S,4S)-3-((4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)-3-cyclobutylpropanoic acid
CID 20664115
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
SARS-CoV-2 nsp3-IN-1
CID 164887592
2-Amino-3-[4-[7-[3-(dimethylamino)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propanoic acid
CID 45488806
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155514359
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid
CID 5276937
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 5276941
Tryptophan, N-[[7-cyclohexyl-6-(3,4-difluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]-
CID 15958151
(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid?
The IUPAC name of (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid (CID 66992580) is (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid is Cc1cc(Nc2nc(C(C[C@@H](N)C(=O)O)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid?
The InChIKey is FZKWQKZHROSEDU-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-11-9-16(27-26-11)23-20-25-18(24-17-3-2-8-28(17)20)14(10-15(22)19(29)30)12-4-6-13(21)7-5-12/h2-9,14-15H,10,22H2,1H3,(H,29,30)(H2,23,24,25,26,27)/t14?,15-/m1/s1.
What are the key properties of (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid?
(2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid has a molecular weight of 409.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-fluorophenyl)-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]butanoic acid is sourced from PubChem (CID 66992580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).