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

C22H25FN6O3 — CID 67496082

IUPAC2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)NCC(=O)O
InChIInChI=1S/C22H25FN6O3/c1-3-29-20(12-17(28-29)15-8-9-25-19(11-15)24-2)27-22(32)18(26-13-21(30)31)10-14-4-6-16(23)7-5-14/h4-9,11-12,18,26H,3,10,13H2,1-2H3,(H,24,25)(H,27,32)(H,30,31)/t18-/m0/s1
InChIKeyLFYPBJVHKSAXIL-SFHVURJKSA-N
MW440.48 g/mol
LogP2.37
Rot. Bonds10

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

2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 67496082) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid
PubChem CID67496082
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)NCC(=O)O
InChIInChI=1S/C22H25FN6O3/c1-3-29-20(12-17(28-29)15-8-9-25-19(11-15)24-2)27-22(32)18(26-13-21(30)31)10-14-4-6-16(23)7-5-14/h4-9,11-12,18,26H,3,10,13H2,1-2H3,(H,24,25)(H,27,32)(H,30,31)/t18-/m0/s1
InChIKeyLFYPBJVHKSAXIL-SFHVURJKSA-N
XLogP2.37
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid (CID 67496082) is 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid is CCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is LFYPBJVHKSAXIL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-3-29-20(12-17(28-29)15-8-9-25-19(11-15)24-2)27-22(32)18(26-13-21(30)31)10-14-4-6-16(23)7-5-14/h4-9,11-12,18,26H,3,10,13H2,1-2H3,(H,24,25)(H,27,32)(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid?
2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 67496082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).