N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

C40H30FN9O6S — CID 144794006

About N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide

N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (PubChem CID 144794006) has the molecular formula C40H30FN9O6S and a molecular weight of 783.80 g/mol. Its IUPAC name is N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 144794006
• Molecular Formula: C40H30FN9O6S
• Molecular Weight: 783.80 g/mol
• Exact Mass: 783.20
• IUPAC Name: N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2cc(F)cc(-c3nc(C(=O)Nc4nc5c(-c6cccc(C(N)=O)n6)cc(C#C[C@]6(O)CCN(C)C6=O)cc5s4)cn4ccnc34)c2)C1=O
• InChI: InChI=1S/C40H30FN9O6S/c1-48-13-10-39(55,36(48)53)8-6-22-16-24(20-25(41)17-22)31-34-43-12-15-50(34)21-29(45-31)35(52)47-38-46-32-26(27-4-3-5-28(44-27)33(42)51)18-23(19-30(32)57-38)7-9-40(56)11-14-49(2)37(40)54/h3-5,12,15-21,55-56H,10-11,13-14H2,1-2H3,(H2,42,51)(H,46,47,52)/t39-,40-/m0/s1
• InChIKey: QBNMAKKIUZXDPL-ZAQUEYBZSA-N
• XLogP: 2.45
• TPSA: 209.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.80
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide (CID 144794006) is N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is CN1CC[C@@](O)(C#Cc2cc(F)cc(-c3nc(C(=O)Nc4nc5c(-c6cccc(C(N)=O)n6)cc(C#C[C@]6(O)CCN(C)C6=O)cc5s4)cn4ccnc34)c2)C1=O.

What is the InChIKey of N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is QBNMAKKIUZXDPL-ZAQUEYBZSA-N. The full InChI is InChI=1S/C40H30FN9O6S/c1-48-13-10-39(55,36(48)53)8-6-22-16-24(20-25(41)17-22)31-34-43-12-15-50(34)21-29(45-31)35(52)47-38-46-32-26(27-4-3-5-28(44-27)33(42)51)18-23(19-30(32)57-38)7-9-40(56)11-14-49(2)37(40)54/h3-5,12,15-21,55-56H,10-11,13-14H2,1-2H3,(H2,42,51)(H,46,47,52)/t39-,40-/m0/s1.

What are the key properties of N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide?

N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 783.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-carbamoyl-2-pyridinyl)-6-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-1,3-benzothiazol-2-yl]-8-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 144794006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).