[6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate

C29H30F5N9O4 — CID 157025718

About [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate

[6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate (PubChem CID 157025718) has the molecular formula C29H30F5N9O4 and a molecular weight of 663.61 g/mol. Its IUPAC name is [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate.

Molecular Properties

• Compound Name: [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate
• PubChem CID: 157025718
• Molecular Formula: C29H30F5N9O4
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.23
• IUPAC Name: [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate
• SMILES: CCc1c(C(=O)NCC(=O)NCC2CCCN2)ccc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)c1OC=O
• InChI: InChI=1S/C29H30F5N9O4/c1-2-17-18(28(46)39-12-23(45)37-10-16-4-3-7-35-16)5-6-20(24(17)47-15-44)40-26-27-38-11-21(43(27)9-8-36-26)19-13-42(14-22(30)31)41-25(19)29(32,33)34/h5-6,8-9,11,13,15-16,22,35H,2-4,7,10,12,14H2,1H3,(H,36,40)(H,37,45)(H,39,46)
• InChIKey: CFRNRHYWWYPPSO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 156.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate?

The IUPAC name of [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate (CID 157025718) is [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate.

What is the SMILES notation for [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate?

The canonical SMILES for [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate is CCc1c(C(=O)NCC(=O)NCC2CCCN2)ccc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)c1OC=O.

What is the InChIKey of [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate?

The InChIKey is CFRNRHYWWYPPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N9O4/c1-2-17-18(28(46)39-12-23(45)37-10-16-4-3-7-35-16)5-6-20(24(17)47-15-44)40-26-27-38-11-21(43(27)9-8-36-26)19-13-42(14-22(30)31)41-25(19)29(32,33)34/h5-6,8-9,11,13,15-16,22,35H,2-4,7,10,12,14H2,1H3,(H,36,40)(H,37,45)(H,39,46).

What are the key properties of [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate?

[6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate has a molecular weight of 663.61 g/mol, XLogP of 3.32, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[[2-oxo-2-(pyrrolidin-2-ylmethylamino)ethyl]carbamoyl]phenyl] formate is sourced from PubChem (CID 157025718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).