tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C28H38FN5O5S — CID 123164586

IUPACtert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESC=Cc1cc(-c2nc(NC3CCCCC3NC(=O)OC(C)(C)C)c(F)c3c2C(O)N(C(=O)OC(C)(C)C)C3)sn1
InChIInChI=1S/C28H38FN5O5S/c1-8-15-13-19(40-33-15)22-20-16(14-34(24(20)35)26(37)39-28(5,6)7)21(29)23(32-22)30-17-11-9-10-12-18(17)31-25(36)38-27(2,3)4/h8,13,17-18,24,35H,1,9-12,14H2,2-7H3,(H,30,32)(H,31,36)
InChIKeyTXZUNEQQPUATLQ-UHFFFAOYSA-N
MW575.71 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 123164586) has the molecular formula C28H38FN5O5S and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID123164586
Molecular FormulaC28H38FN5O5S
Molecular Weight575.71 g/mol
Exact Mass575.26
IUPAC Nametert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESC=Cc1cc(-c2nc(NC3CCCCC3NC(=O)OC(C)(C)C)c(F)c3c2C(O)N(C(=O)OC(C)(C)C)C3)sn1
InChIInChI=1S/C28H38FN5O5S/c1-8-15-13-19(40-33-15)22-20-16(14-34(24(20)35)26(37)39-28(5,6)7)21(29)23(32-22)30-17-11-9-10-12-18(17)31-25(36)38-27(2,3)4/h8,13,17-18,24,35H,1,9-12,14H2,2-7H3,(H,30,32)(H,31,36)
InChIKeyTXZUNEQQPUATLQ-UHFFFAOYSA-N
XLogP5.98
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 123232566
6-[(3-aminooxan-4-yl)amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 123743548
tert-butyl 4-(3-cyclopropyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 154443360
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-3-ol
CID 162543103
tert-butyl 4-[3-(difluoromethyl)-1,2-thiazol-5-yl]-7-fluoro-3-hydroxy-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 162591256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 123164586) is tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is C=Cc1cc(-c2nc(NC3CCCCC3NC(=O)OC(C)(C)C)c(F)c3c2C(O)N(C(=O)OC(C)(C)C)C3)sn1.
What is the InChIKey of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is TXZUNEQQPUATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O5S/c1-8-15-13-19(40-33-15)22-20-16(14-34(24(20)35)26(37)39-28(5,6)7)21(29)23(32-22)30-17-11-9-10-12-18(17)31-25(36)38-27(2,3)4/h8,13,17-18,24,35H,1,9-12,14H2,2-7H3,(H,30,32)(H,31,36).
What are the key properties of tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethenyl-1,2-thiazol-5-yl)-7-fluoro-3-hydroxy-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 123164586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).