[1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate

C31H30Cl2FN7O4S2 — CID 155413296

About [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate

[1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate (PubChem CID 155413296) has the molecular formula C31H30Cl2FN7O4S2 and a molecular weight of 718.66 g/mol. Its IUPAC name is [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate
• PubChem CID: 155413296
• Molecular Formula: C31H30Cl2FN7O4S2
• Molecular Weight: 718.66 g/mol
• Exact Mass: 717.12
• IUPAC Name: [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OCC1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
• InChI: InChI=1S/C31H30Cl2FN7O4S2/c1-47(43,44)45-16-18-6-9-39(10-7-18)21-4-2-19(3-5-21)22-13-24(32)23-15-41(38-27(23)26(22)33)29(30(42)37-31-35-8-11-46-31)28-25-12-20(34)14-40(25)17-36-28/h2-5,8,11,13,15,17-18,20,29H,6-7,9-10,12,14,16H2,1H3,(H,35,37,42)/t20-,29?/m1/s1
• InChIKey: ZQSAALSMARGYFZ-CUXXENAFSA-N
• XLogP: 5.98
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate (CID 155413296) is [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate.

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

The canonical SMILES for [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1.

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

The InChIKey is ZQSAALSMARGYFZ-CUXXENAFSA-N. The full InChI is InChI=1S/C31H30Cl2FN7O4S2/c1-47(43,44)45-16-18-6-9-39(10-7-18)21-4-2-19(3-5-21)22-13-24(32)23-15-41(38-27(23)26(22)33)29(30(42)37-31-35-8-11-46-31)28-25-12-20(34)14-40(25)17-36-28/h2-5,8,11,13,15,17-18,20,29H,6-7,9-10,12,14,16H2,1H3,(H,35,37,42)/t20-,29?/m1/s1.

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

[1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate has a molecular weight of 718.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4,7-dichloro-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 155413296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).