[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C23H37ClFN7O4 — CID 87210478

About [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87210478) has the molecular formula C23H37ClFN7O4 and a molecular weight of 530.05 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• PubChem CID: 87210478
• Molecular Formula: C23H37ClFN7O4
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.26
• IUPAC Name: [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• SMILES: COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
• InChI: InChI=1S/C23H37ClFN7O4/c1-31(10-11-36-2)14-17-8-5-9-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-6-3-4-7-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1
• InChIKey: XYGFDPXZXMRLKQ-SJORKVTESA-N
• XLogP: 2.72
• TPSA: 131.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
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 [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87210478) is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

What is the SMILES notation for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The canonical SMILES for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.

What is the InChIKey of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The InChIKey is XYGFDPXZXMRLKQ-SJORKVTESA-N. The full InChI is InChI=1S/C23H37ClFN7O4/c1-31(10-11-36-2)14-17-8-5-9-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-6-3-4-7-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1.

What are the key properties of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 530.05 g/mol, XLogP of 2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87210478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).