[(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

C27H29FN4O6S — CID 67238771

IUPAC[(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]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H29FN4O6S/c1-14-4-7-21(39-14)24-22-17(12-32(26(22)33)11-15-5-6-16(36-2)10-20(15)37-3)23(28)25(31-24)29-18-8-9-38-13-19(18)30-27(34)35/h4-7,10,18-19,30H,8-9,11-13H2,1-3H3,(H,29,31)(H,34,35)/t18-,19+/m1/s1
InChIKeyPBPGMCUHHYZBIU-MOPGFXCFSA-N
MW556.62 g/mol
LogP4.27
Rot. Bonds8

About [(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

[(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 67238771) has the molecular formula C27H29FN4O6S and a molecular weight of 556.62 g/mol. Its IUPAC name is [(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 Name[(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 CID67238771
Molecular FormulaC27H29FN4O6S
Molecular Weight556.62 g/mol
Exact Mass556.18
IUPAC Name[(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]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C27H29FN4O6S/c1-14-4-7-21(39-14)24-22-17(12-32(26(22)33)11-15-5-6-16(36-2)10-20(15)37-3)23(28)25(31-24)29-18-8-9-38-13-19(18)30-27(34)35/h4-7,10,18-19,30H,8-9,11-13H2,1-3H3,(H,29,31)(H,34,35)/t18-,19+/m1/s1
InChIKeyPBPGMCUHHYZBIU-MOPGFXCFSA-N
XLogP4.27
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 [(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 [(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) is [(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 [(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 [(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]4NC(=O)O)nc(-c4ccc(C)s4)c3C2=O)c(OC)c1.
What is the InChIKey of [(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 PBPGMCUHHYZBIU-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H29FN4O6S/c1-14-4-7-21(39-14)24-22-17(12-32(26(22)33)11-15-5-6-16(36-2)10-20(15)37-3)23(28)25(31-24)29-18-8-9-38-13-19(18)30-27(34)35/h4-7,10,18-19,30H,8-9,11-13H2,1-3H3,(H,29,31)(H,34,35)/t18-,19+/m1/s1.
What are the key properties of [(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?
[(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 556.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 67238771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).