(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

C₃₀H₃₁F₂N₉O₄ — CID 156780645

About (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156780645) has the molecular formula C₃₀H₃₁F₂N₉O₄ and a molecular weight of 619.63 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156780645
• Molecular Formula: C₃₀H₃₁F₂N₉O₄
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.25
• IUPAC Name: (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](N)CNC(=O)[C@@H]1C[C@@H](O)CN1
• InChI: InChI=1S/C30H31F2N9O4/c1-16-10-18(2-3-20(16)29(43)38-12-17(34)13-39-30(44)22-11-19(42)14-36-22)40-27-28-37-15-23(41(28)8-7-35-27)21-4-5-24(45-9-6-33)26(32)25(21)31/h2-5,7-8,10,15,17,19,22,36,42H,9,11-14,34H2,1H3,(H,35,40)(H,38,43)(H,39,44)/t17-,19-,22+/m1/s1
• InChIKey: KMPUBBCALNAHHM-JUXOCIIHSA-N
• XLogP: 1.52
• TPSA: 191.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156780645) is (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](N)CNC(=O)[C@@H]1C[C@@H](O)CN1.

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

The InChIKey is KMPUBBCALNAHHM-JUXOCIIHSA-N. The full InChI is InChI=1S/C30H31F2N9O4/c1-16-10-18(2-3-20(16)29(43)38-12-17(34)13-39-30(44)22-11-19(42)14-36-22)40-27-28-37-15-23(41(28)8-7-35-27)21-4-5-24(45-9-6-33)26(32)25(21)31/h2-5,7-8,10,15,17,19,22,36,42H,9,11-14,34H2,1H3,(H,35,40)(H,38,43)(H,39,44)/t17-,19-,22+/m1/s1.

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

(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 619.63 g/mol, XLogP of 1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156780645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156780645 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.