2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C₃₀H₂₈Cl₂FN₇O₂S — CID 155413415

About 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155413415) has the molecular formula C₃₀H₂₈Cl₂FN₇O₂S and a molecular weight of 640.57 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155413415
• Molecular Formula: C₃₀H₂₈Cl₂FN₇O₂S
• Molecular Weight: 640.57 g/mol
• Exact Mass: 639.14
• IUPAC Name: 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COC1CCN(Cc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)C1
• InChI: InChI=1S/C30H28Cl2FN7O2S/c1-42-20-6-8-38(14-20)12-17-2-4-18(5-3-17)21-11-23(31)22-15-40(37-26(22)25(21)32)28(29(41)36-30-34-7-9-43-30)27-24-10-19(33)13-39(24)16-35-27/h2-5,7,9,11,15-16,19-20,28H,6,8,10,12-14H2,1H3,(H,34,36,41)/t19-,20?,28?/m1/s1
• InChIKey: NMURWJWKEHTJAY-XECQOBAQSA-N
• XLogP: 6.01
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 155413415) is 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is COC1CCN(Cc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)C1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is NMURWJWKEHTJAY-XECQOBAQSA-N. The full InChI is InChI=1S/C30H28Cl2FN7O2S/c1-42-20-6-8-38(14-20)12-17-2-4-18(5-3-17)21-11-23(31)22-15-40(37-26(22)25(21)32)28(29(41)36-30-34-7-9-43-30)27-24-10-19(33)13-39(24)16-35-27/h2-5,7,9,11,15-16,19-20,28H,6,8,10,12-14H2,1H3,(H,34,36,41)/t19-,20?,28?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 640.57 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155413415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155413415 — identifiers, structure, computed properties (public domain)

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