(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide

C18H17F2N5O — CID 67496533

IUPAC(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O/c1-25-17(10-16(24-25)12-4-6-22-7-5-12)23-18(26)15(21)9-11-2-3-13(19)14(20)8-11/h2-8,10,15H,9,21H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyKKFQXKNPJIYNSD-HNNXBMFYSA-N
MW357.36 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide

(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide (PubChem CID 67496533) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
PubChem CID67496533
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N5O/c1-25-17(10-16(24-25)12-4-6-22-7-5-12)23-18(26)15(21)9-11-2-3-13(19)14(20)8-11/h2-8,10,15H,9,21H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyKKFQXKNPJIYNSD-HNNXBMFYSA-N
XLogP2.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3,4-difluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetic acid
CID 77407475
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131731689
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
2-amino-N-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-phenylpropanamide
CID 67496511
methyl N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)carbamate
CID 134799813
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134798763
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylpyrazol-3-yl)propanamide
CID 104905050
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
(2R)-2-amino-N-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904585
[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamic acid
CID 67497141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide (CID 67496533) is (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide is Cn1nc(-c2ccncc2)cc1NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide?
The InChIKey is KKFQXKNPJIYNSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-25-17(10-16(24-25)12-4-6-22-7-5-12)23-18(26)15(21)9-11-2-3-13(19)14(20)8-11/h2-8,10,15H,9,21H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide?
(2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide has a molecular weight of 357.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-difluorophenyl)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)propanamide is sourced from PubChem (CID 67496533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).