(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid

C21H21F4N5O3 — CID 131731689

IUPAC(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5O.C2HF3O2/c1-12-9-14(7-8-22-12)17-11-18(25(2)24-17)23-19(26)16(21)10-13-3-5-15(20)6-4-13;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,23,26);(H,6,7)/t16-;/m0./s1
InChIKeyUZJNQTXOIVXKHT-NTISSMGPSA-N
MW467.42 g/mol
LogP3.07
Rot. Bonds5

About (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 131731689) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID131731689
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5O.C2HF3O2/c1-12-9-14(7-8-22-12)17-11-18(25(2)24-17)23-19(26)16(21)10-13-3-5-15(20)6-4-13;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,23,26);(H,6,7)/t16-;/m0./s1
InChIKeyUZJNQTXOIVXKHT-NTISSMGPSA-N
XLogP3.07
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C)n2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UZJNQTXOIVXKHT-NTISSMGPSA-N. The full InChI is InChI=1S/C19H20FN5O.C2HF3O2/c1-12-9-14(7-8-22-12)17-11-18(25(2)24-17)23-19(26)16(21)10-13-3-5-15(20)6-4-13;3-2(4,5)1(6)7/h3-9,11,16H,10,21H2,1-2H3,(H,23,26);(H,6,7)/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131731689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).