2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine

C33H38ClN9O3 — CID 159219168

IUPAC2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
SMILESCC(C)n1nc(-c2ccncc2)cc1N.CC(C)n1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccc(Cl)cc1)NCC(=O)O
InChIInChI=1S/C22H24ClN5O3.C11H14N4/c1-14(2)28-20(12-18(27-28)16-7-9-24-10-8-16)26-22(31)19(25-13-21(29)30)11-15-3-5-17(23)6-4-15;1-8(2)15-11(12)7-10(14-15)9-3-5-13-6-4-9/h3-10,12,14,19,25H,11,13H2,1-2H3,(H,26,31)(H,29,30);3-8H,12H2,1-2H3/t19-;/m0./s1
InChIKeyKRLQXSITJMDDPQ-FYZYNONXSA-N
MW644.18 g/mol
LogP5.51
Rot. Bonds11

About 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine

2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine (PubChem CID 159219168) has the molecular formula C33H38ClN9O3 and a molecular weight of 644.18 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine.

Molecular Properties

Compound Name2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
PubChem CID159219168
Molecular FormulaC33H38ClN9O3
Molecular Weight644.18 g/mol
Exact Mass643.28
IUPAC Name2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
SMILESCC(C)n1nc(-c2ccncc2)cc1N.CC(C)n1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccc(Cl)cc1)NCC(=O)O
InChIInChI=1S/C22H24ClN5O3.C11H14N4/c1-14(2)28-20(12-18(27-28)16-7-9-24-10-8-16)26-22(31)19(25-13-21(29)30)11-15-3-5-17(23)6-4-15;1-8(2)15-11(12)7-10(14-15)9-3-5-13-6-4-9/h3-10,12,14,19,25H,11,13H2,1-2H3,(H,26,31)(H,29,30);3-8H,12H2,1-2H3/t19-;/m0./s1
InChIKeyKRLQXSITJMDDPQ-FYZYNONXSA-N
XLogP5.51
TPSA165.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.18
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-(1-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-ylamino)-1-oxo-3-phenylpropan-2-ylamino)acetic acid
CID 67496729
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
(S)-ethyl 2-(1-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-ylamino)-1-oxo-3-phenylpropan-2-ylamino)acetate
CID 67497930
US11274090, Example 55 Isomer 1
CID 139425995
US11274090, Example 148 Isomer 2
CID 156273097
US11274090, Example 148 Isomer 1
CID 164515113
4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methyl-N-(2H-tetrazol-5-yl)pyrazole-5-carboxamide
CID 117652850
N-[2-(4-Chlorophenyl)ethyl]-4-[2-(1-methyl-1H-pyrrol-2-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 46349547
2-((S)-3-(4-Fluorophenyl)-1-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-ylamino)-1-oxopropan-2-ylamino)acetic acid
CID 46869362
2-[[(2S)-1-oxo-3-phenyl-1-[[5-pyridin-4-yl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]propan-2-yl]amino]acetic acid
CID 67495968
2-[[1-Oxo-3-phenyl-1-[[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]amino]propan-2-yl]amino]acetic acid
CID 67495970
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?
The IUPAC name of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine (CID 159219168) is 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine.
What is the SMILES notation for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?
The canonical SMILES for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine is CC(C)n1nc(-c2ccncc2)cc1N.CC(C)n1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccc(Cl)cc1)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?
The InChIKey is KRLQXSITJMDDPQ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H24ClN5O3.C11H14N4/c1-14(2)28-20(12-18(27-28)16-7-9-24-10-8-16)26-22(31)19(25-13-21(29)30)11-15-3-5-17(23)6-4-15;1-8(2)15-11(12)7-10(14-15)9-3-5-13-6-4-9/h3-10,12,14,19,25H,11,13H2,1-2H3,(H,26,31)(H,29,30);3-8H,12H2,1-2H3/t19-;/m0./s1.
What are the key properties of 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine?
2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine has a molecular weight of 644.18 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[(1-propan-2-yl-3-pyridin-4-ylpyrazol-5-yl)amino]propan-2-yl]amino]acetic acid;1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine is sourced from PubChem (CID 159219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).