(2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C28H29F2N7O4 — CID 156780651

About (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156780651) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156780651
• Molecular Formula: C28H29F2N7O4
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCNC(=O)[C@@H]5C[C@@H](O)CN5)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C28H29F2N7O4/c1-15-11-16(3-4-18(15)27(39)32-7-8-33-28(40)20-12-17(38)13-34-20)36-25-26-35-14-21(37(26)10-9-31-25)19-5-6-22(41-2)24(30)23(19)29/h3-6,9-11,14,17,20,34,38H,7-8,12-13H2,1-2H3,(H,31,36)(H,32,39)(H,33,40)/t17-,20+/m1/s1
• InChIKey: XSYOCKNOJZWHST-XLIONFOSSA-N
• XLogP: 2.30
• TPSA: 141.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
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,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156780651) is (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCNC(=O)[C@@H]5C[C@@H](O)CN5)c(C)c4)nccn23)c(F)c1F.

What is the InChIKey of (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is XSYOCKNOJZWHST-XLIONFOSSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-15-11-16(3-4-18(15)27(39)32-7-8-33-28(40)20-12-17(38)13-34-20)36-25-26-35-14-21(37(26)10-9-31-25)19-5-6-22(41-2)24(30)23(19)29/h3-6,9-11,14,17,20,34,38H,7-8,12-13H2,1-2H3,(H,31,36)(H,32,39)(H,33,40)/t17-,20+/m1/s1.

What are the key properties of (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156780651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).