2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C33H34Cl2FN7O3S — CID 155414017

About 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155414017) has the molecular formula C33H34Cl2FN7O3S and a molecular weight of 698.65 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155414017
• Molecular Formula: C33H34Cl2FN7O3S
• Molecular Weight: 698.65 g/mol
• Exact Mass: 697.18
• IUPAC Name: 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(CCO)N1CCC(Oc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CC(F)C6)nc4c3Cl)cc2)CC1
• InChI: InChI=1S/C33H34Cl2FN7O3S/c1-19(8-12-44)41-10-6-23(7-11-41)46-22-4-2-20(3-5-22)24-15-26(34)25-17-43(40-29(25)28(24)35)31(32(45)39-33-37-9-13-47-33)30-27-14-21(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)
• InChIKey: LIUQMLPHVARXEV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	6.40
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-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 155414017) is 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is CC(CCO)N1CCC(Oc2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CC(F)C6)nc4c3Cl)cc2)CC1.

What is the InChIKey of 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is LIUQMLPHVARXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2FN7O3S/c1-19(8-12-44)41-10-6-23(7-11-41)46-22-4-2-20(3-5-22)24-15-26(34)25-17-43(40-29(25)28(24)35)31(32(45)39-33-37-9-13-47-33)30-27-14-21(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).

What are the key properties of 2-[4,7-dichloro-6-[4-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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 698.65 g/mol, XLogP of 6.40, 10 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-[1-(4-hydroxybutan-2-yl)piperidin-4-yl]oxyphenyl]indazol-2-yl]-2-(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 155414017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).