2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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

C33H34Cl2FN7O2S — CID 155414124

About 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 155414124) has the molecular formula C33H34Cl2FN7O2S and a molecular weight of 682.65 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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: 155414124
• Molecular Formula: C33H34Cl2FN7O2S
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.19
• IUPAC Name: 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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: CC(O)C1CCN(CCc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
• InChI: InChI=1S/C33H34Cl2FN7O2S/c1-19(44)21-7-11-41(12-8-21)10-6-20-2-4-22(5-3-20)24-15-26(34)25-17-43(40-29(25)28(24)35)31(32(45)39-33-37-9-13-46-33)30-27-14-23(36)16-42(27)18-38-30/h2-5,9,13,15,17-19,21,23,31,44H,6-8,10-12,14,16H2,1H3,(H,37,39,45)/t19?,23-,31?/m1/s1
• InChIKey: RQOUAQFXABUWPD-WDZNNYMCSA-N
• XLogP: 6.42
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 155414124) is 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 CC(O)C1CCN(CCc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 RQOUAQFXABUWPD-WDZNNYMCSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O2S/c1-19(44)21-7-11-41(12-8-21)10-6-20-2-4-22(5-3-20)24-15-26(34)25-17-43(40-29(25)28(24)35)31(32(45)39-33-37-9-13-46-33)30-27-14-23(36)16-42(27)18-38-30/h2-5,9,13,15,17-19,21,23,31,44H,6-8,10-12,14,16H2,1H3,(H,37,39,45)/t19?,23-,31?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 682.65 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 155414124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).