N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C22H35ClFN7O3 — CID 87210359

About N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210359) has the molecular formula C22H35ClFN7O3 and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
• PubChem CID: 87210359
• Molecular Formula: C22H35ClFN7O3
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.25
• IUPAC Name: N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
• SMILES: CN(C)C1CCN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)C1(C)C
• InChI: InChI=1S/C22H35ClFN7O3/c1-22(2)16(29(3)4)9-10-31(22)19-17(24)18(25-21(23)26-19)27-28-20(33)15(12-30(34)13-32)11-14-7-5-6-8-14/h13-16,34H,5-12H2,1-4H3,(H,28,33)(H,25,26,27)/t15-,16?/m0/s1
• InChIKey: LVLMBMLGGDNDAV-VYRBHSGPSA-N
• XLogP: 2.68
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?

The IUPAC name of N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87210359) is N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?

The canonical SMILES for N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CN(C)C1CCN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(O)C=O)c2F)C1(C)C.

What is the InChIKey of N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?

The InChIKey is LVLMBMLGGDNDAV-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H35ClFN7O3/c1-22(2)16(29(3)4)9-10-31(22)19-17(24)18(25-21(23)26-19)27-28-20(33)15(12-30(34)13-32)11-14-7-5-6-8-14/h13-16,34H,5-12H2,1-4H3,(H,28,33)(H,25,26,27)/t15-,16?/m0/s1.

What are the key properties of N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?

N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 500.02 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-[2-chloro-6-[3-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).