tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate

C33H35FN8O4S — CID 156516167

IUPACtert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)nc2)CC1
InChIInChI=1S/C33H35FN8O4S/c1-33(2,3)46-32(45)40-12-10-39(11-13-40)21-6-7-25(36-17-21)20-15-22-23(24(34)16-20)18-42(30(22)44)28(29(43)38-31-35-8-14-47-31)27-26-5-4-9-41(26)19-37-27/h6-8,14-17,19,28H,4-5,9-13,18H2,1-3H3,(H,35,38,43)
InChIKeyCITFNQMBNVKMCN-UHFFFAOYSA-N
MW658.76 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 156516167) has the molecular formula C33H35FN8O4S and a molecular weight of 658.76 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID156516167
Molecular FormulaC33H35FN8O4S
Molecular Weight658.76 g/mol
Exact Mass658.25
IUPAC Nametert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)nc2)CC1
InChIInChI=1S/C33H35FN8O4S/c1-33(2,3)46-32(45)40-12-10-39(11-13-40)21-6-7-25(36-17-21)20-15-22-23(24(34)16-20)18-42(30(22)44)28(29(43)38-31-35-8-14-47-31)27-26-5-4-9-41(26)19-37-27/h6-8,14-17,19,28H,4-5,9-13,18H2,1-3H3,(H,35,38,43)
InChIKeyCITFNQMBNVKMCN-UHFFFAOYSA-N
XLogP4.88
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate (CID 156516167) is tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is CITFNQMBNVKMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O4S/c1-33(2,3)46-32(45)40-12-10-39(11-13-40)21-6-7-25(36-17-21)20-15-22-23(24(34)16-20)18-42(30(22)44)28(29(43)38-31-35-8-14-47-31)27-26-5-4-9-41(26)19-37-27/h6-8,14-17,19,28H,4-5,9-13,18H2,1-3H3,(H,35,38,43).
What are the key properties of tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156516167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).