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

C32H31Cl2FN8O2S — CID 155413463

About 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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 155413463) has the molecular formula C32H31Cl2FN8O2S and a molecular weight of 681.63 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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: 155413463
• Molecular Formula: C32H31Cl2FN8O2S
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.17
• IUPAC Name: 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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(N4CCN(C5CC(O)C5)CC4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C32H31Cl2FN8O2S/c33-25-14-23(18-1-3-20(4-2-18)40-6-8-41(9-7-40)21-12-22(44)13-21)27(34)28-24(25)16-43(39-28)30(31(45)38-32-36-5-10-46-32)29-26-11-19(35)15-42(26)17-37-29/h1-5,10,14,16-17,19,21-22,30,44H,6-9,11-13,15H2,(H,36,38,45)/t19-,21?,22?,30?/m1/s1
• InChIKey: HJMKGOJASRBRIO-OVJYZNBQSA-N
• XLogP: 5.43
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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 155413463) is 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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(N4CCN(C5CC(O)C5)CC4)cc3)c(Cl)c2n1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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 HJMKGOJASRBRIO-OVJYZNBQSA-N. The full InChI is InChI=1S/C32H31Cl2FN8O2S/c33-25-14-23(18-1-3-20(4-2-18)40-6-8-41(9-7-40)21-12-22(44)13-21)27(34)28-24(25)16-43(39-28)30(31(45)38-32-36-5-10-46-32)29-26-11-19(35)15-42(26)17-37-29/h1-5,10,14,16-17,19,21-22,30,44H,6-9,11-13,15H2,(H,36,38,45)/t19-,21?,22?,30?/m1/s1.

What are the key properties of 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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-[4-(3-hydroxycyclobutyl)piperazin-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 681.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-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 155413463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).