tert-butyl-[(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]carbamic acid

C26H32ClFN4O6 — CID 87320757

IUPACtert-butyl-[(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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C26H32ClFN4O6/c1-26(2,3)32(25(34)35)18-13-38-9-8-17(18)29-23-21(28)16-12-31(24(33)20(16)22(27)30-23)11-14-6-7-15(36-4)10-19(14)37-5/h6-7,10,17-18H,8-9,11-13H2,1-5H3,(H,29,30)(H,34,35)/t17-,18+/m1/s1
InChIKeyPAGBBQOBNFMQAS-MSOLQXFVSA-N
MW551.02 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl-[(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]carbamic acid

tert-butyl-[(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]carbamic acid (PubChem CID 87320757) has the molecular formula C26H32ClFN4O6 and a molecular weight of 551.02 g/mol. Its IUPAC name is tert-butyl-[(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]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(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]carbamic acid
PubChem CID87320757
Molecular FormulaC26H32ClFN4O6
Molecular Weight551.02 g/mol
Exact Mass550.20
IUPAC Nametert-butyl-[(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]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C26H32ClFN4O6/c1-26(2,3)32(25(34)35)18-13-38-9-8-17(18)29-23-21(28)16-12-31(24(33)20(16)22(27)30-23)11-14-6-7-15(36-4)10-19(14)37-5/h6-7,10,17-18H,8-9,11-13H2,1-5H3,(H,29,30)(H,34,35)/t17-,18+/m1/s1
InChIKeyPAGBBQOBNFMQAS-MSOLQXFVSA-N
XLogP4.40
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(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]carbamic acid?
The IUPAC name of tert-butyl-[(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]carbamic acid (CID 87320757) is tert-butyl-[(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]carbamic acid.
What is the SMILES notation for tert-butyl-[(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]carbamic acid?
The canonical SMILES for tert-butyl-[(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]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCOC[C@@H]4N(C(=O)O)C(C)(C)C)nc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl-[(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]carbamic acid?
The InChIKey is PAGBBQOBNFMQAS-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H32ClFN4O6/c1-26(2,3)32(25(34)35)18-13-38-9-8-17(18)29-23-21(28)16-12-31(24(33)20(16)22(27)30-23)11-14-6-7-15(36-4)10-19(14)37-5/h6-7,10,17-18H,8-9,11-13H2,1-5H3,(H,29,30)(H,34,35)/t17-,18+/m1/s1.
What are the key properties of tert-butyl-[(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]carbamic acid?
tert-butyl-[(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]carbamic acid has a molecular weight of 551.02 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(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]carbamic acid is sourced from PubChem (CID 87320757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).