N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate

C31H30ClF2N7O5 — CID 169081354

About N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate

N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate (PubChem CID 169081354) has the molecular formula C31H30ClF2N7O5 and a molecular weight of 654.07 g/mol. Its IUPAC name is N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate
• PubChem CID: 169081354
• Molecular Formula: C31H30ClF2N7O5
• Molecular Weight: 654.07 g/mol
• Exact Mass: 653.20
• IUPAC Name: N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate
• SMILES: C[N+]1(CCOCCN(C(=O)[O-])C(=O)c2ccc(Nc3nccn4c(-c5ccc(OCC#N)c(F)c5F)cnc34)cc2Cl)CCCC1
• InChI: InChI=1S/C31H30ClF2N7O5/c1-41(12-2-3-13-41)14-17-45-16-11-40(31(43)44)30(42)21-5-4-20(18-23(21)32)38-28-29-37-19-24(39(29)10-9-36-28)22-6-7-25(46-15-8-35)27(34)26(22)33/h4-7,9-10,18-19H,2-3,11-17H2,1H3,(H-,36,38,42,43,44)
• InChIKey: MPUKXPLURPBGSI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 144.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate?

The IUPAC name of N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate (CID 169081354) is N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate.

What is the SMILES notation for N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate?

The canonical SMILES for N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate is C[N+]1(CCOCCN(C(=O)[O-])C(=O)c2ccc(Nc3nccn4c(-c5ccc(OCC#N)c(F)c5F)cnc34)cc2Cl)CCCC1.

What is the InChIKey of N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate?

The InChIKey is MPUKXPLURPBGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N7O5/c1-41(12-2-3-13-41)14-17-45-16-11-40(31(43)44)30(42)21-5-4-20(18-23(21)32)38-28-29-37-19-24(39(29)10-9-36-28)22-6-7-25(46-15-8-35)27(34)26(22)33/h4-7,9-10,18-19H,2-3,11-17H2,1H3,(H-,36,38,42,43,44).

What are the key properties of N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate?

N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate has a molecular weight of 654.07 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]carbamate is sourced from PubChem (CID 169081354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).