[(3R,4R)-2-tert-butyl-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 67238000

IUPAC[(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-16-7-10-22(43-16)26-23-19(15-36(29(23)37)14-17-8-9-18(40-5)13-21(17)41-6)24(32)28(34-26)33-20-11-12-42-27(31(2,3)4)25(20)35-30(38)39/h7-10,13,20,25,27,35H,11-12,14-15H2,1-6H3,(H,33,34)(H,38,39)/t20-,25-,27?/m1/s1
InChIKeyPCPJQGFEJORXNJ-GCBVLDTMSA-N
MW612.72 g/mol
LogP5.68
Rot. Bonds8

About [(3R,4R)-2-tert-butyl-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

[(3R,4R)-2-tert-butyl-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 67238000) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 g/mol. Its IUPAC name is [(3R,4R)-2-tert-butyl-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 Name[(3R,4R)-2-tert-butyl-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 CID67238000
Molecular FormulaC31H37FN4O6S
Molecular Weight612.72 g/mol
Exact Mass612.24
IUPAC Name[(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN4O6S/c1-16-7-10-22(43-16)26-23-19(15-36(29(23)37)14-17-8-9-18(40-5)13-21(17)41-6)24(32)28(34-26)33-20-11-12-42-27(31(2,3)4)25(20)35-30(38)39/h7-10,13,20,25,27,35H,11-12,14-15H2,1-6H3,(H,33,34)(H,38,39)/t20-,25-,27?/m1/s1
InChIKeyPCPJQGFEJORXNJ-GCBVLDTMSA-N
XLogP5.68
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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 67238000) is [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of [(3R,4R)-2-tert-butyl-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 PCPJQGFEJORXNJ-GCBVLDTMSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-16-7-10-22(43-16)26-23-19(15-36(29(23)37)14-17-8-9-18(40-5)13-21(17)41-6)24(32)28(34-26)33-20-11-12-42-27(31(2,3)4)25(20)35-30(38)39/h7-10,13,20,25,27,35H,11-12,14-15H2,1-6H3,(H,33,34)(H,38,39)/t20-,25-,27?/m1/s1.
What are the key properties of [(3R,4R)-2-tert-butyl-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?
[(3R,4R)-2-tert-butyl-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 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2-tert-butyl-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 67238000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).