tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate

C36H40FN7O3S — CID 162718471

IUPACtert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c2nn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)cc12
InChIInChI=1S/C36H40FN7O3S/c1-21-16-27(25-8-6-23(7-9-25)24-10-13-42(14-11-24)35(46)47-36(3,4)5)22(2)30-28(21)19-44(41-30)32(33(45)40-34-38-12-15-48-34)31-29-17-26(37)18-43(29)20-39-31/h6-9,12,15-16,19-20,24,26,32H,10-11,13-14,17-18H2,1-5H3,(H,38,40,45)/t26-,32?/m1/s1
InChIKeyXTBVETAOWVULGM-PSPFREQMSA-N
MW669.83 g/mol
LogP7.21
Rot. Bonds6

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

tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate (PubChem CID 162718471) has the molecular formula C36H40FN7O3S and a molecular weight of 669.83 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate
PubChem CID162718471
Molecular FormulaC36H40FN7O3S
Molecular Weight669.83 g/mol
Exact Mass669.29
IUPAC Nametert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c2nn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)cc12
InChIInChI=1S/C36H40FN7O3S/c1-21-16-27(25-8-6-23(7-9-25)24-10-13-42(14-11-24)35(46)47-36(3,4)5)22(2)30-28(21)19-44(41-30)32(33(45)40-34-38-12-15-48-34)31-29-17-26(37)18-43(29)20-39-31/h6-9,12,15-16,19-20,24,26,32H,10-11,13-14,17-18H2,1-5H3,(H,38,40,45)/t26-,32?/m1/s1
InChIKeyXTBVETAOWVULGM-PSPFREQMSA-N
XLogP7.21
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[4,7-dimethyl-6-(6-morpholin-4-yl-3-pyridinyl)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 155412852
2-[4-(difluoromethyl)-7-methyl-6-(4-morpholin-4-ylphenyl)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 163388631
2-[4,7-dichloro-6-[4-[1-(3-hydroxycyclobutyl)piperidin-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 155413945
tert-butyl 4-[4-[4-(difluoromethyl)-2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-yloxy)ethyl]-7-methylindazol-6-yl]phenyl]piperazine-1-carboxylate
CID 170671015
2-[4,7-dichloro-6-[4-(1-ethylazetidin-3-yl)phenyl]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 155414401
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
2-[4,7-dichloro-6-[4-[(3-methoxypyrrolidin-1-yl)methyl]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 155413415
2-[4,7-dichloro-6-[4-[(3R,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-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 155413455
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
2-[7-(difluoromethyl)-6-(4-morpholin-4-ylphenyl)-4-(trifluoromethyl)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 174212608
2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 174168445
2-[4,7-dichloro-6-[4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethyl]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 155414124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate (CID 162718471) is tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate is Cc1cc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)c2nn(C(C(=O)Nc3nccs3)c3ncn4c3C[C@@H](F)C4)cc12.
What is the InChIKey of tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is XTBVETAOWVULGM-PSPFREQMSA-N. The full InChI is InChI=1S/C36H40FN7O3S/c1-21-16-27(25-8-6-23(7-9-25)24-10-13-42(14-11-24)35(46)47-36(3,4)5)22(2)30-28(21)19-44(41-30)32(33(45)40-34-38-12-15-48-34)31-29-17-26(37)18-43(29)20-39-31/h6-9,12,15-16,19-20,24,26,32H,10-11,13-14,17-18H2,1-5H3,(H,38,40,45)/t26-,32?/m1/s1.
What are the key properties of tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 669.83 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4,7-dimethylindazol-6-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 162718471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).