2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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

C37H40Cl2FN7O2S — CID 155428590

About 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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 155428590) has the molecular formula C37H40Cl2FN7O2S and a molecular weight of 736.75 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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: 155428590
• Molecular Formula: C37H40Cl2FN7O2S
• Molecular Weight: 736.75 g/mol
• Exact Mass: 735.23
• IUPAC Name: 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CC(CCCC5CCC(CO)CC5)C4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C37H40Cl2FN7O2S/c38-30-15-28(25-8-10-27(11-9-25)45-16-24(17-45)3-1-2-22-4-6-23(20-48)7-5-22)32(39)33-29(30)19-47(44-33)35(36(49)43-37-41-12-13-50-37)34-31-14-26(40)18-46(31)21-42-34/h8-13,15,19,21-24,26,35,48H,1-7,14,16-18,20H2,(H,41,43,49)/t22?,23?,26-,35?/m1/s1
• InChIKey: DPBMDNMHDTVAOR-AJKLLHQSSA-N
• XLogP: 8.19
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.75
LogP ≤ 5	8.19
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-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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 155428590) is 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CC(CCCC5CCC(CO)CC5)C4)cc3)c(Cl)c2n1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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 DPBMDNMHDTVAOR-AJKLLHQSSA-N. The full InChI is InChI=1S/C37H40Cl2FN7O2S/c38-30-15-28(25-8-10-27(11-9-25)45-16-24(17-45)3-1-2-22-4-6-23(20-48)7-5-22)32(39)33-29(30)19-47(44-33)35(36(49)43-37-41-12-13-50-37)34-31-14-26(40)18-46(31)21-42-34/h8-13,15,19,21-24,26,35,48H,1-7,14,16-18,20H2,(H,41,43,49)/t22?,23?,26-,35?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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 736.75 g/mol, XLogP of 8.19, 11 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-[3-[3-[4-(hydroxymethyl)cyclohexyl]propyl]azetidin-1-yl]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 155428590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).