(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C23H21BrF6N4O5 — CID 117075904

About (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075904) has the molecular formula C23H21BrF6N4O5 and a molecular weight of 627.34 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075904
• Molecular Formula: C23H21BrF6N4O5
• Molecular Weight: 627.34 g/mol
• Exact Mass: 626.06
• IUPAC Name: (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1[nH]ncc1-c1ccc(NC(=O)[C@H](N)Cc2cccc(Br)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19BrN4O.2C2HF3O2/c1-12-17(11-22-24-12)14-5-7-16(8-6-14)23-19(25)18(21)10-13-3-2-4-15(20)9-13;2*3-2(4,5)1(6)7/h2-9,11,18H,10,21H2,1H3,(H,22,24)(H,23,25);2*(H,6,7)/t18-;;/m1../s1
• InChIKey: NWVHRCQJHSDVMJ-JPKZNVRTSA-N
• XLogP: 4.92
• TPSA: 158.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.34
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 117075904) is (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) is Cc1[nH]ncc1-c1ccc(NC(=O)[C@H](N)Cc2cccc(Br)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NWVHRCQJHSDVMJ-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H19BrN4O.2C2HF3O2/c1-12-17(11-22-24-12)14-5-7-16(8-6-14)23-19(25)18(21)10-13-3-2-4-15(20)9-13;2*3-2(4,5)1(6)7/h2-9,11,18H,10,21H2,1H3,(H,22,24)(H,23,25);2*(H,6,7)/t18-;;/m1../s1.

What are the key properties of (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.34 g/mol, XLogP of 4.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).