tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate

C35H45FN6O7S — CID 86654741

IUPACtert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OC(C)(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H45FN6O7S/c1-34(2,3)48-32(44)39-23-12-10-9-11-22(23)38-29-27(36)21-18-42(17-19-13-14-20(46-7)15-24(19)47-8)30(43)26(21)28(40-29)25-16-37-31(50-25)41-33(45)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,37,41,45)/t22-,23+/m1/s1
InChIKeySUBWQYYGCMMNRR-PKTZIBPZSA-N
MW712.85 g/mol
LogP7.11
Rot. Bonds9

About tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86654741) has the molecular formula C35H45FN6O7S and a molecular weight of 712.85 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID86654741
Molecular FormulaC35H45FN6O7S
Molecular Weight712.85 g/mol
Exact Mass712.31
IUPAC Nametert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OC(C)(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H45FN6O7S/c1-34(2,3)48-32(44)39-23-12-10-9-11-22(23)38-29-27(36)21-18-42(17-19-13-14-20(46-7)15-24(19)47-8)30(43)26(21)28(40-29)25-16-37-31(50-25)41-33(45)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,37,41,45)/t22-,23+/m1/s1
InChIKeySUBWQYYGCMMNRR-PKTZIBPZSA-N
XLogP7.11
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate (CID 86654741) is tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)OC(C)(C)C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is SUBWQYYGCMMNRR-PKTZIBPZSA-N. The full InChI is InChI=1S/C35H45FN6O7S/c1-34(2,3)48-32(44)39-23-12-10-9-11-22(23)38-29-27(36)21-18-42(17-19-13-14-20(46-7)15-24(19)47-8)30(43)26(21)28(40-29)25-16-37-31(50-25)41-33(45)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,37,41,45)/t22-,23+/m1/s1.
What are the key properties of tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 712.85 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).