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

C46H74Cl2F2N14O6 — CID 87639682

About [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87639682) has the molecular formula C46H74Cl2F2N14O6 and a molecular weight of 1028.09 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• PubChem CID: 87639682
• Molecular Formula: C46H74Cl2F2N14O6
• Molecular Weight: 1028.09 g/mol
• Exact Mass: 1026.53
• IUPAC Name: [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• SMILES: CCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.CCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
• InChI: InChI=1S/2C23H37ClFN7O3/c2*1-3-10-31(2)14-17-9-6-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-7-4-5-8-15/h2*15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17+/m11/s1
• InChIKey: JZLPBHMZAVIPSH-ZCDSGHHJSA-N
• XLogP: 6.97
• TPSA: 245.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.09
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[methyl(propyl)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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87639682) is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)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-[[methyl(propyl)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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is CCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.CCCN(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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The InChIKey is JZLPBHMZAVIPSH-ZCDSGHHJSA-N. The full InChI is InChI=1S/2C23H37ClFN7O3/c2*1-3-10-31(2)14-17-9-6-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-7-4-5-8-15/h2*15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17+/m11/s1.

What are the key properties of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)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-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 1028.09 g/mol, XLogP of 6.97, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87639682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).