N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

C28H33ClF3N7O4 — CID 69499908

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 69499908) has the molecular formula C28H33ClF3N7O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• PubChem CID: 69499908
• Molecular Formula: C28H33ClF3N7O4
• Molecular Weight: 624.06 g/mol
• Exact Mass: 623.22
• IUPAC Name: N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(NC(=O)c1ccc(CN2CCC[C@H]2C(=O)N2CCCC2)cc1)c1nc(C#N)ncc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32ClN7O2.C2HF3O2/c1-18(2)16-34(24-21(27)15-29-23(14-28)30-24)31-25(35)20-9-7-19(8-10-20)17-33-13-5-6-22(33)26(36)32-11-3-4-12-32;3-2(4,5)1(6)7/h7-10,15,18,22H,3-6,11-13,16-17H2,1-2H3,(H,31,35);(H,6,7)/t22-;/m0./s1
• InChIKey: KUVMWAHGWJHZDD-FTBISJDPSA-N
• XLogP: 4.03
• TPSA: 142.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.06
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid (CID 69499908) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is CC(C)CN(NC(=O)c1ccc(CN2CCC[C@H]2C(=O)N2CCCC2)cc1)c1nc(C#N)ncc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

The InChIKey is KUVMWAHGWJHZDD-FTBISJDPSA-N. The full InChI is InChI=1S/C26H32ClN7O2.C2HF3O2/c1-18(2)16-34(24-21(27)15-29-23(14-28)30-24)31-25(35)20-9-7-19(8-10-20)17-33-13-5-6-22(33)26(36)32-11-3-4-12-32;3-2(4,5)1(6)7/h7-10,15,18,22H,3-6,11-13,16-17H2,1-2H3,(H,31,35);(H,6,7)/t22-;/m0./s1.

What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid?

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 624.06 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69499908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).