iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate

C23H23ClIN5O3 — CID 159412496

About iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate

iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate (PubChem CID 159412496) has the molecular formula C23H23ClIN5O3 and a molecular weight of 579.83 g/mol. Its IUPAC name is iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
• PubChem CID: 159412496
• Molecular Formula: C23H23ClIN5O3
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.05
• IUPAC Name: iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
• SMILES: CI.O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)O[C@H]1CCN(c2ccncc2)C1
• InChI: InChI=1S/C22H20ClN5O3.CH3I/c23-15-5-6-20(25-13-15)27-21(29)18-3-1-2-4-19(18)26-22(30)31-17-9-12-28(14-17)16-7-10-24-11-8-16;1-2/h1-8,10-11,13,17H,9,12,14H2,(H,26,30)(H,25,27,29);1H3/t17-;/m0./s1
• InChIKey: LOTFEEPVFZHLAJ-LMOVPXPDSA-N
• XLogP: 5.26
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?

The IUPAC name of iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate (CID 159412496) is iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate.

What is the SMILES notation for iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?

The canonical SMILES for iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate is CI.O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)O[C@H]1CCN(c2ccncc2)C1.

What is the InChIKey of iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?

The InChIKey is LOTFEEPVFZHLAJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H20ClN5O3.CH3I/c23-15-5-6-20(25-13-15)27-21(29)18-3-1-2-4-19(18)26-22(30)31-17-9-12-28(14-17)16-7-10-24-11-8-16;1-2/h1-8,10-11,13,17H,9,12,14H2,(H,26,30)(H,25,27,29);1H3/t17-;/m0./s1.

What are the key properties of iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?

iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 159412496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).