tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid

C31H37FN4O6S — CID 67237999

IUPACtert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-35(29(25)37)14-18-8-9-19(40-5)13-23(18)41-6)26(32)28(34-27)33-21-11-12-42-16-22(21)36(30(38)39)31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,34)(H,38,39)/t21-,22+/m1/s1
InChIKeyGJOITXNZGYFPHI-YADHBBJMSA-N
MW612.72 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid

tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid (PubChem CID 67237999) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
PubChem CID67237999
Molecular FormulaC31H37FN4O6S
Molecular Weight612.72 g/mol
Exact Mass612.24
IUPAC Nametert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-35(29(25)37)14-18-8-9-19(40-5)13-23(18)41-6)26(32)28(34-27)33-21-11-12-42-16-22(21)36(30(38)39)31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,34)(H,38,39)/t21-,22+/m1/s1
InChIKeyGJOITXNZGYFPHI-YADHBBJMSA-N
XLogP5.78
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid (CID 67237999) is tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?
The InChIKey is GJOITXNZGYFPHI-YADHBBJMSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-17-7-10-24(43-17)27-25-20(15-35(29(25)37)14-18-8-9-19(40-5)13-23(18)41-6)26(32)28(34-27)33-21-11-12-42-16-22(21)36(30(38)39)31(2,3)4/h7-10,13,21-22H,11-12,14-16H2,1-6H3,(H,33,34)(H,38,39)/t21-,22+/m1/s1.
What are the key properties of tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid?
tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid has a molecular weight of 612.72 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R)-4-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-(5-methylthiophen-2-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamic acid is sourced from PubChem (CID 67237999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).