2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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

C33H32Cl2FN7O2S — CID 155413945

About 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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 155413945) has the molecular formula C33H32Cl2FN7O2S and a molecular weight of 680.64 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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: 155413945
• Molecular Formula: C33H32Cl2FN7O2S
• Molecular Weight: 680.64 g/mol
• Exact Mass: 679.17
• IUPAC Name: 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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(C4CCN(C5CC(O)C5)CC4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C33H32Cl2FN7O2S/c34-26-14-24(20-3-1-18(2-4-20)19-5-8-41(9-6-19)22-12-23(44)13-22)28(35)29-25(26)16-43(40-29)31(32(45)39-33-37-7-10-46-33)30-27-11-21(36)15-42(27)17-38-30/h1-4,7,10,14,16-17,19,21-23,31,44H,5-6,8-9,11-13,15H2,(H,37,39,45)/t21-,22?,23?,31?/m1/s1
• InChIKey: SEXAROVACOFLGH-GYGXKUMZSA-N
• XLogP: 6.49
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.64
LogP ≤ 5	6.49
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-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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 155413945) is 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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(C4CCN(C5CC(O)C5)CC4)cc3)c(Cl)c2n1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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 SEXAROVACOFLGH-GYGXKUMZSA-N. The full InChI is InChI=1S/C33H32Cl2FN7O2S/c34-26-14-24(20-3-1-18(2-4-20)19-5-8-41(9-6-19)22-12-23(44)13-22)28(35)29-25(26)16-43(40-29)31(32(45)39-33-37-7-10-46-33)30-27-11-21(36)15-42(27)17-38-30/h1-4,7,10,14,16-17,19,21-23,31,44H,5-6,8-9,11-13,15H2,(H,37,39,45)/t21-,22?,23?,31?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-4-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-[1-(3-hydroxycyclobutyl)piperidin-4-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 680.64 g/mol, XLogP of 6.49, 7 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-[1-(3-hydroxycyclobutyl)piperidin-4-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 155413945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).