tert-butyl-[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]carbamic acid

C35H45FN6O7S — CID 67238477

IUPACtert-butyl-[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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(N(C(=O)O)C(C)(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H45FN6O7S/c1-34(2,3)42(33(45)46)31-37-16-25(50-31)28-26-21(18-41(30(26)43)17-19-13-14-20(47-7)15-24(19)48-8)27(36)29(40-28)38-22-11-9-10-12-23(22)39-32(44)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,45,46)/t22-,23+/m1/s1
InChIKeyQYAQEVBEBLJDKK-PKTZIBPZSA-N
MW712.85 g/mol
LogP7.05
Rot. Bonds9

About tert-butyl-[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]carbamic acid

tert-butyl-[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]carbamic acid (PubChem CID 67238477) has the molecular formula C35H45FN6O7S and a molecular weight of 712.85 g/mol. Its IUPAC name is tert-butyl-[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]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[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]carbamic acid
PubChem CID67238477
Molecular FormulaC35H45FN6O7S
Molecular Weight712.85 g/mol
Exact Mass712.31
IUPAC Nametert-butyl-[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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(N(C(=O)O)C(C)(C)C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H45FN6O7S/c1-34(2,3)42(33(45)46)31-37-16-25(50-31)28-26-21(18-41(30(26)43)17-19-13-14-20(47-7)15-24(19)48-8)27(36)29(40-28)38-22-11-9-10-12-23(22)39-32(44)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,45,46)/t22-,23+/m1/s1
InChIKeyQYAQEVBEBLJDKK-PKTZIBPZSA-N
XLogP7.05
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl-[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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[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]carbamic acid?
The IUPAC name of tert-butyl-[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]carbamic acid (CID 67238477) is tert-butyl-[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]carbamic acid.
What is the SMILES notation for tert-butyl-[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]carbamic acid?
The canonical SMILES for tert-butyl-[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]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(N(C(=O)O)C(C)(C)C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl-[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]carbamic acid?
The InChIKey is QYAQEVBEBLJDKK-PKTZIBPZSA-N. The full InChI is InChI=1S/C35H45FN6O7S/c1-34(2,3)42(33(45)46)31-37-16-25(50-31)28-26-21(18-41(30(26)43)17-19-13-14-20(47-7)15-24(19)48-8)27(36)29(40-28)38-22-11-9-10-12-23(22)39-32(44)49-35(4,5)6/h13-16,22-23H,9-12,17-18H2,1-8H3,(H,38,40)(H,39,44)(H,45,46)/t22-,23+/m1/s1.
What are the key properties of tert-butyl-[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]carbamic acid?
tert-butyl-[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]carbamic acid has a molecular weight of 712.85 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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]carbamic acid is sourced from PubChem (CID 67238477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).