2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C33H36FN7OS — CID 155414638

IUPAC2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCC(c2ccc(-c3cc(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)CC1
InChIInChI=1S/C33H36FN7OS/c1-4-39-12-9-23(10-13-39)22-5-7-24(8-6-22)26-15-20(2)27-18-41(38-29(27)21(26)3)31(32(42)37-33-35-11-14-43-33)30-28-16-25(34)17-40(28)19-36-30/h5-8,11,14-15,18-19,23,25,31H,4,9-10,12-13,16-17H2,1-3H3,(H,35,37,42)/t25-,31?/m1/s1
InChIKeyZLBQVZVLQNXQES-KZQYXEPFSA-N
MW597.76 g/mol
LogP6.29
Rot. Bonds7

About 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 155414638) has the molecular formula C33H36FN7OS and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 Name2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 CID155414638
Molecular FormulaC33H36FN7OS
Molecular Weight597.76 g/mol
Exact Mass597.27
IUPAC Name2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCC(c2ccc(-c3cc(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)CC1
InChIInChI=1S/C33H36FN7OS/c1-4-39-12-9-23(10-13-39)22-5-7-24(8-6-22)26-15-20(2)27-18-41(38-29(27)21(26)3)31(32(42)37-33-35-11-14-43-33)30-28-16-25(34)17-40(28)19-36-30/h5-8,11,14-15,18-19,23,25,31H,4,9-10,12-13,16-17H2,1-3H3,(H,35,37,42)/t25-,31?/m1/s1
InChIKeyZLBQVZVLQNXQES-KZQYXEPFSA-N
XLogP6.29
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 155414638) is 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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(C)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3C)cc2)CC1.
What is the InChIKey of 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 ZLBQVZVLQNXQES-KZQYXEPFSA-N. The full InChI is InChI=1S/C33H36FN7OS/c1-4-39-12-9-23(10-13-39)22-5-7-24(8-6-22)26-15-20(2)27-18-41(38-29(27)21(26)3)31(32(42)37-33-35-11-14-43-33)30-28-16-25(34)17-40(28)19-36-30/h5-8,11,14-15,18-19,23,25,31H,4,9-10,12-13,16-17H2,1-3H3,(H,35,37,42)/t25-,31?/m1/s1.
What are the key properties of 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 597.76 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-ethylpiperidin-4-yl)phenyl]-4,7-dimethylindazol-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 155414638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).