(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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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).