2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid

C21H23FN6O3 — CID 67497835

IUPAC2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(=O)O)n(C)n2)ccn1
InChIInChI=1S/C21H23FN6O3/c1-23-18-10-14(7-8-24-18)16-11-19(28(2)27-16)26-21(31)17(25-12-20(29)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,31)(H,29,30)/t17-/m0/s1
InChIKeyMPMAEUSZVYUQGL-KRWDZBQOSA-N
MW426.45 g/mol
LogP1.89
Rot. Bonds9

About 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid

2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 67497835) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid
PubChem CID67497835
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(=O)O)n(C)n2)ccn1
InChIInChI=1S/C21H23FN6O3/c1-23-18-10-14(7-8-24-18)16-11-19(28(2)27-16)26-21(31)17(25-12-20(29)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,31)(H,29,30)/t17-/m0/s1
InChIKeyMPMAEUSZVYUQGL-KRWDZBQOSA-N
XLogP1.89
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid (CID 67497835) is 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(=O)O)n(C)n2)ccn1.
What is the InChIKey of 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is MPMAEUSZVYUQGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-23-18-10-14(7-8-24-18)16-11-19(28(2)27-16)26-21(31)17(25-12-20(29)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,31)(H,29,30)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 426.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-fluorophenyl)-1-[[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 67497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).