(2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 175730263

About (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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

(2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 175730263) has the molecular formula C33H34Cl2FN7O2S and a molecular weight of 682.65 g/mol. Its IUPAC name is (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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: (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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: 175730263
• Molecular Formula: C33H34Cl2FN7O2S
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.19
• IUPAC Name: (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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: O=C(Nc1nccs1)[C@@H](c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(CCCN4CCC(CO)CC4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C33H34Cl2FN7O2S/c34-26-15-24(22-5-3-20(4-6-22)2-1-10-41-11-7-21(18-44)8-12-41)28(35)29-25(26)17-43(40-29)31(32(45)39-33-37-9-13-46-33)30-27-14-23(36)16-42(27)19-38-30/h3-6,9,13,15,17,19,21,23,31,44H,1-2,7-8,10-12,14,16,18H2,(H,37,39,45)/t23-,31-/m1/s1
• InChIKey: XIWDBCROMLDTKD-SLGOVJDISA-N
• XLogP: 6.42
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• 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 (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 175730263) is (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 O=C(Nc1nccs1)[C@@H](c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(CCCN4CCC(CO)CC4)cc3)c(Cl)c2n1.

What is the InChIKey of (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 XIWDBCROMLDTKD-SLGOVJDISA-N. The full InChI is InChI=1S/C33H34Cl2FN7O2S/c34-26-15-24(22-5-3-20(4-6-22)2-1-10-41-11-7-21(18-44)8-12-41)28(35)29-25(26)17-43(40-29)31(32(45)39-33-37-9-13-46-33)30-27-14-23(36)16-42(27)19-38-30/h3-6,9,13,15,17,19,21,23,31,44H,1-2,7-8,10-12,14,16,18H2,(H,37,39,45)/t23-,31-/m1/s1.

What are the key properties of (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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?

(2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4,7-dichloro-6-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]propyl]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 175730263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).