2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid

C21H20F2N4O3 — CID 158294825

IUPAC2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NCC(=O)O
InChIInChI=1S/C21H20F2N4O3/c1-27-15(10-18(26-27)14-4-6-24-7-5-14)11-20(28)19(25-12-21(29)30)9-13-2-3-16(22)17(23)8-13/h2-8,10,19,25H,9,11-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyIABXJOTXRQKLER-IBGZPJMESA-N
MW414.41 g/mol
LogP2.16
Rot. Bonds9

About 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid

2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid (PubChem CID 158294825) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid
PubChem CID158294825
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NCC(=O)O
InChIInChI=1S/C21H20F2N4O3/c1-27-15(10-18(26-27)14-4-6-24-7-5-14)11-20(28)19(25-12-21(29)30)9-13-2-3-16(22)17(23)8-13/h2-8,10,19,25H,9,11-12H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyIABXJOTXRQKLER-IBGZPJMESA-N
XLogP2.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid (CID 158294825) is 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid is Cn1nc(-c2ccncc2)cc1CC(=O)[C@H](Cc1ccc(F)c(F)c1)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid?
The InChIKey is IABXJOTXRQKLER-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-27-15(10-18(26-27)14-4-6-24-7-5-14)11-20(28)19(25-12-21(29)30)9-13-2-3-16(22)17(23)8-13/h2-8,10,19,25H,9,11-12H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid?
2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid has a molecular weight of 414.41 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(3,4-difluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 158294825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).