(2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide

C29H32F5N9O2 — CID 157024879

About (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide

(2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 157024879) has the molecular formula C29H32F5N9O2 and a molecular weight of 633.63 g/mol. Its IUPAC name is (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 157024879
• Molecular Formula: C29H32F5N9O2
• Molecular Weight: 633.63 g/mol
• Exact Mass: 633.26
• IUPAC Name: (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C29H32F5N9O2/c1-2-17-13-18(6-7-19(17)27(44)37-9-4-10-38-28(45)21-5-3-8-35-21)40-25-26-39-14-22(43(26)12-11-36-25)20-15-42(16-23(30)31)41-24(20)29(32,33)34/h6-7,11-15,21,23,35H,2-5,8-10,16H2,1H3,(H,36,40)(H,37,44)(H,38,45)/t21-/m0/s1
• InChIKey: GFANZDBBGRYXEJ-NRFANRHFSA-N
• XLogP: 4.17
• TPSA: 130.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 157024879) is (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide?

The InChIKey is GFANZDBBGRYXEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F5N9O2/c1-2-17-13-18(6-7-19(17)27(44)37-9-4-10-38-28(45)21-5-3-8-35-21)40-25-26-39-14-22(43(26)12-11-36-25)20-15-42(16-23(30)31)41-24(20)29(32,33)34/h6-7,11-15,21,23,35H,2-5,8-10,16H2,1H3,(H,36,40)(H,37,44)(H,38,45)/t21-/m0/s1.

What are the key properties of (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 633.63 g/mol, XLogP of 4.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157024879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).