[(3R,4R)-2-tert-butyl-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 87320758

IUPAC[(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C26H32ClFN4O6/c1-26(2,3)21-20(30-25(34)35)16(8-9-38-21)29-23-19(28)15-12-32(24(33)18(15)22(27)31-23)11-13-6-7-14(36-4)10-17(13)37-5/h6-7,10,16,20-21,30H,8-9,11-12H2,1-5H3,(H,29,31)(H,34,35)/t16-,20-,21?/m1/s1
InChIKeyGAZVOVWJJWLGQM-KDWTUPFUSA-N
MW551.02 g/mol
LogP4.30
Rot. Bonds7

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

[(3R,4R)-2-tert-butyl-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 87320758) has the molecular formula C26H32ClFN4O6 and a molecular weight of 551.02 g/mol. Its IUPAC name is [(3R,4R)-2-tert-butyl-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 Name[(3R,4R)-2-tert-butyl-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 CID87320758
Molecular FormulaC26H32ClFN4O6
Molecular Weight551.02 g/mol
Exact Mass550.20
IUPAC Name[(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(Cl)c3C2=O)c(OC)c1
InChIInChI=1S/C26H32ClFN4O6/c1-26(2,3)21-20(30-25(34)35)16(8-9-38-21)29-23-19(28)15-12-32(24(33)18(15)22(27)31-23)11-13-6-7-14(36-4)10-17(13)37-5/h6-7,10,16,20-21,30H,8-9,11-12H2,1-5H3,(H,29,31)(H,34,35)/t16-,20-,21?/m1/s1
InChIKeyGAZVOVWJJWLGQM-KDWTUPFUSA-N
XLogP4.30
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.30
H-Bond Donors ≤ 53
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 [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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 87320758) is [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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 [(3R,4R)-2-tert-butyl-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(C)(C)C)[C@@H]4NC(=O)O)nc(Cl)c3C2=O)c(OC)c1.
What is the InChIKey of [(3R,4R)-2-tert-butyl-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 GAZVOVWJJWLGQM-KDWTUPFUSA-N. The full InChI is InChI=1S/C26H32ClFN4O6/c1-26(2,3)21-20(30-25(34)35)16(8-9-38-21)29-23-19(28)15-12-32(24(33)18(15)22(27)31-23)11-13-6-7-14(36-4)10-17(13)37-5/h6-7,10,16,20-21,30H,8-9,11-12H2,1-5H3,(H,29,31)(H,34,35)/t16-,20-,21?/m1/s1.
What are the key properties of [(3R,4R)-2-tert-butyl-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?
[(3R,4R)-2-tert-butyl-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 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2-tert-butyl-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 87320758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).