[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C25H22ClF4N5O4 — CID 140542279

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 140542279) has the molecular formula C25H22ClF4N5O4 and a molecular weight of 567.93 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 140542279
• Molecular Formula: C25H22ClF4N5O4
• Molecular Weight: 567.93 g/mol
• Exact Mass: 567.13
• IUPAC Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)CC(F)(F)CN=C=O
• InChI: InChI=1S/C25H22ClF4N5O4/c1-35(23(37)33-11-16-3-2-4-20(28)22(16)26)19(9-25(29,30)13-31-14-36)12-39-24(38)34-21-8-17-7-18(27)6-5-15(17)10-32-21/h2-8,10,19H,9,11-13H2,1H3,(H,33,37)(H,32,34,38)/t19-/m0/s1
• InChIKey: MJWNPJADQKOYEX-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.93
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 140542279) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](COC(=O)Nc1cc2cc(F)ccc2cn1)CC(F)(F)CN=C=O.

What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is MJWNPJADQKOYEX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22ClF4N5O4/c1-35(23(37)33-11-16-3-2-4-20(28)22(16)26)19(9-25(29,30)13-31-14-36)12-39-24(38)34-21-8-17-7-18(27)6-5-15(17)10-32-21/h2-8,10,19H,9,11-13H2,1H3,(H,33,37)(H,32,34,38)/t19-/m0/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 567.93 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 140542279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).