2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C43H43F2N9O2S — CID 156515894

IUPAC2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(F)cc(-c3ccc(N4CCN(C(=O)CC5(F)CCN(C6=C/C=C\C=C/C=C\6)CC5)CC4)cc3)cc2n1
InChIInChI=1S/C43H43F2N9O2S/c44-35-25-31(26-36-34(35)28-54(49-36)40(41(56)48-42-46-16-24-57-42)39-37-9-6-17-53(37)29-47-39)30-10-12-33(13-11-30)51-20-22-52(23-21-51)38(55)27-43(45)14-18-50(19-15-43)32-7-4-2-1-3-5-8-32/h1-5,7-8,10-13,16,24-26,28-29,40H,6,9,14-15,17-23,27H2,(H,46,48,56)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,32-7+,32-8+
InChIKeyBRPAPWQUKLZRFA-SZKPIGTESA-N
MW787.94 g/mol
LogP7.08
Rot. Bonds9

About 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515894) has the molecular formula C43H43F2N9O2S and a molecular weight of 787.94 g/mol. Its IUPAC name is 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156515894
Molecular FormulaC43H43F2N9O2S
Molecular Weight787.94 g/mol
Exact Mass787.32
IUPAC Name2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(F)cc(-c3ccc(N4CCN(C(=O)CC5(F)CCN(C6=C/C=C\C=C/C=C\6)CC5)CC4)cc3)cc2n1
InChIInChI=1S/C43H43F2N9O2S/c44-35-25-31(26-36-34(35)28-54(49-36)40(41(56)48-42-46-16-24-57-42)39-37-9-6-17-53(37)29-47-39)30-10-12-33(13-11-30)51-20-22-52(23-21-51)38(55)27-43(45)14-18-50(19-15-43)32-7-4-2-1-3-5-8-32/h1-5,7-8,10-13,16,24-26,28-29,40H,6,9,14-15,17-23,27H2,(H,46,48,56)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,32-7+,32-8+
InChIKeyBRPAPWQUKLZRFA-SZKPIGTESA-N
XLogP7.08
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

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2-[4,7-dichloro-6-[4-(4-ethylpiperazin-1-yl)phenyl]indazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
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2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-(4-ethylpiperazin-1-yl)phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
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2-[4,7-dichloro-6-[4-(4-cyclopropylpiperazin-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
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(2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(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-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156515894) is 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(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-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(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-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(F)cc(-c3ccc(N4CCN(C(=O)CC5(F)CCN(C6=C/C=C\C=C/C=C\6)CC5)CC4)cc3)cc2n1.
What is the InChIKey of 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BRPAPWQUKLZRFA-SZKPIGTESA-N. The full InChI is InChI=1S/C43H43F2N9O2S/c44-35-25-31(26-36-34(35)28-54(49-36)40(41(56)48-42-46-16-24-57-42)39-37-9-6-17-53(37)29-47-39)30-10-12-33(13-11-30)51-20-22-52(23-21-51)38(55)27-43(45)14-18-50(19-15-43)32-7-4-2-1-3-5-8-32/h1-5,7-8,10-13,16,24-26,28-29,40H,6,9,14-15,17-23,27H2,(H,46,48,56)/b2-1-,3-1-,4-2-,5-3-,7-4-,8-5-,32-7+,32-8+.
What are the key properties of 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 787.94 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[2-[1-(cyclooctatetraenyl)-4-fluoropiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).