tert-butyl 2-[(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]acetate

C32H38FN3O6S — CID 58317570

IUPACtert-butyl 2-[(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]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H38FN3O6S/c1-18-7-10-25(43-18)29-27-22(16-36(31(27)38)15-19-8-9-21(39-5)14-24(19)40-6)28(33)30(35-29)34-23-11-12-41-17-20(23)13-26(37)42-32(2,3)4/h7-10,14,20,23H,11-13,15-17H2,1-6H3,(H,34,35)/t20-,23+/m0/s1
InChIKeyMBTMEQGEQCVXCI-NZQKXSOJSA-N
MW611.74 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl 2-[(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]acetate

tert-butyl 2-[(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]acetate (PubChem CID 58317570) has the molecular formula C32H38FN3O6S and a molecular weight of 611.74 g/mol. Its IUPAC name is tert-butyl 2-[(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]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(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]acetate
PubChem CID58317570
Molecular FormulaC32H38FN3O6S
Molecular Weight611.74 g/mol
Exact Mass611.25
IUPAC Nametert-butyl 2-[(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]acetate
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C32H38FN3O6S/c1-18-7-10-25(43-18)29-27-22(16-36(31(27)38)15-19-8-9-21(39-5)14-24(19)40-6)28(33)30(35-29)34-23-11-12-41-17-20(23)13-26(37)42-32(2,3)4/h7-10,14,20,23H,11-13,15-17H2,1-6H3,(H,34,35)/t20-,23+/m0/s1
InChIKeyMBTMEQGEQCVXCI-NZQKXSOJSA-N
XLogP5.98
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(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]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1R,2R)-2-[[4-(1-benzofuran-3-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317558
(R)-2-(4-(5-Cyanothiophen-2-yl)-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-ylamino)-4-methylpentanamide
CID 58317612
tert-butyl 2-[(3R,4R)-4-[[4-chloro-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]acetate
CID 58317709
tert-butyl 2-[(1R,2R)-2-[[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-4-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-5-yl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]acetate
CID 58317734
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
[(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
2-[[4-(5-cyanothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 67238615
[(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 67238771
Ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-7-thiophen-2-yl-1,8-naphthyridine-3-carboxylate
CID 67274645
butyl N-[(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]carbamate
CID 68332891
(2R)-2-[[4-(5-cyano-2,3-dihydrothiophen-2-yl)-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 68332917
tert-Butyl (5-(6-(((1R,2S)-2-((tert-butoxycarbonyl)amino)cyclohexyl)amino)-2-(2,4-dimethoxybenzyl)-7-fluoro-3-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-4-yl)-1,3-thiazol-2-yl)carbamate
CID 86654741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(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]acetate?
The IUPAC name of tert-butyl 2-[(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]acetate (CID 58317570) is tert-butyl 2-[(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]acetate.
What is the SMILES notation for tert-butyl 2-[(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]acetate?
The canonical SMILES for tert-butyl 2-[(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]acetate is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4CC(=O)OC(C)(C)C)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 2-[(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]acetate?
The InChIKey is MBTMEQGEQCVXCI-NZQKXSOJSA-N. The full InChI is InChI=1S/C32H38FN3O6S/c1-18-7-10-25(43-18)29-27-22(16-36(31(27)38)15-19-8-9-21(39-5)14-24(19)40-6)28(33)30(35-29)34-23-11-12-41-17-20(23)13-26(37)42-32(2,3)4/h7-10,14,20,23H,11-13,15-17H2,1-6H3,(H,34,35)/t20-,23+/m0/s1.
What are the key properties of tert-butyl 2-[(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]acetate?
tert-butyl 2-[(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]acetate has a molecular weight of 611.74 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(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]acetate is sourced from PubChem (CID 58317570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).