2-[4-chloro-6-[4-(1-ethylpiperidin-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

C31H31ClFN7OS — CID 155414462

About 2-[4-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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 155414462) has the molecular formula C31H31ClFN7OS and a molecular weight of 604.16 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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: 155414462
• Molecular Formula: C31H31ClFN7OS
• Molecular Weight: 604.16 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[4-chloro-6-[4-(1-ethylpiperidin-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: CCN1CCC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3)cc2)CC1
• InChI: InChI=1S/C31H31ClFN7OS/c1-2-38-10-7-21(8-11-38)19-3-5-20(6-4-19)22-13-25(32)24-17-40(37-26(24)14-22)29(30(41)36-31-34-9-12-42-31)28-27-15-23(33)16-39(27)18-35-28/h3-6,9,12-14,17-18,21,23,29H,2,7-8,10-11,15-16H2,1H3,(H,34,36,41)/t23-,29?/m1/s1
• InChIKey: HLYZZUVPXCXZQP-WIZGVZBGSA-N
• XLogP: 6.33
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.16
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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 155414462) is 2-[4-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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 CCN1CCC(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3)cc2)CC1.

What is the InChIKey of 2-[4-chloro-6-[4-(1-ethylpiperidin-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 HLYZZUVPXCXZQP-WIZGVZBGSA-N. The full InChI is InChI=1S/C31H31ClFN7OS/c1-2-38-10-7-21(8-11-38)19-3-5-20(6-4-19)22-13-25(32)24-17-40(37-26(24)14-22)29(30(41)36-31-34-9-12-42-31)28-27-15-23(33)16-39(27)18-35-28/h3-6,9,12-14,17-18,21,23,29H,2,7-8,10-11,15-16H2,1H3,(H,34,36,41)/t23-,29?/m1/s1.

What are the key properties of 2-[4-chloro-6-[4-(1-ethylpiperidin-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-chloro-6-[4-(1-ethylpiperidin-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 604.16 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(1-ethylpiperidin-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 155414462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).