N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide

C31H28Cl2N6O3 — CID 162385568

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 162385568) has the molecular formula C31H28Cl2N6O3 and a molecular weight of 603.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 162385568
• Molecular Formula: C31H28Cl2N6O3
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.16
• IUPAC Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cnc(Oc2ccc(Cl)cc2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
• InChI: InChI=1S/C31H28Cl2N6O3/c1-18(2)26(28(34)40)36-30(41)24-16-35-31(42-23-14-12-22(33)13-15-23)37-29(24)39-17-25(19-6-4-3-5-7-19)27(38-39)20-8-10-21(32)11-9-20/h3-16,18,25-26H,17H2,1-2H3,(H2,34,40)(H,36,41)/t25?,26-/m0/s1
• InChIKey: RUJGJCNZPCWMCC-AMVUTOCUSA-N
• XLogP: 5.82
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide (CID 162385568) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide is CC(C)[C@H](NC(=O)c1cnc(Oc2ccc(Cl)cc2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The InChIKey is RUJGJCNZPCWMCC-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H28Cl2N6O3/c1-18(2)26(28(34)40)36-30(41)24-16-35-31(42-23-14-12-22(33)13-15-23)37-29(24)39-17-25(19-6-4-3-5-7-19)27(38-39)20-8-10-21(32)11-9-20/h3-16,18,25-26H,17H2,1-2H3,(H2,34,40)(H,36,41)/t25?,26-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 603.51 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162385568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).