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

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

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Related Compounds

(1S)-2,2-dimethyl-1-({3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}methyl)propyl (1S)-1-{[(6-fluoro-2-pyridinyl)amino]acetyl}pentylcarbamate
CID 23648440
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720197
N-[2-(Methylamino)-2-Oxidanylidene-Ethyl]-2-(4-Pyrazol-1-Ylphenyl)-N-(1-Pyridin-2-Ylpiperidin-4-Yl)ethanamide
CID 122391195
KDR Kinase Inhibitor, 3
CID 139402916
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-phenyl-2-pyridinyl)propanamide
CID 122234475
Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11405070
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-pentanoic acid
CID 15958166
N-{1-[Amino(oxo)acetyl]pentyl}-2-(3-phenyl-1H-pyrazol-1-yl)nicotinamide
CID 25157358
3-[[4-[1-[[6-[4-(Trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152477
(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
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide
CID 67497915

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).