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Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate

C21H24FN5O4 — CID 118104442

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCOC(=O)N[C@H]1COCC[C@H]1Nc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H24FN5O4/c1-11-4-3-5-12(8-11)24-18-16-13(9-23-20(16)28)17(22)19(27-18)25-14-6-7-31-10-15(14)26-21(29)30-2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,23,28)(H,26,29)(H2,24,25,27)/t14-,15+/m1/s1
InChIKeyAPBDVUGJYRUJAW-CABCVRRESA-N
MW429.45 g/mol
LogP2.44
Rot. Bonds5

About Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate

Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate (PubChem CID 118104442) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate.

Molecular Properties

Compound NameMethyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
PubChem CID118104442
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Namemethyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate
SMILESCOC(=O)N[C@H]1COCC[C@H]1Nc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O
InChIInChI=1S/C21H24FN5O4/c1-11-4-3-5-12(8-11)24-18-16-13(9-23-20(16)28)17(22)19(27-18)25-14-6-7-31-10-15(14)26-21(29)30-2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,23,28)(H,26,29)(H2,24,25,27)/t14-,15+/m1/s1
InChIKeyAPBDVUGJYRUJAW-CABCVRRESA-N
XLogP2.44
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The IUPAC name of Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate (CID 118104442) is methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate.
What is the SMILES notation for Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The canonical SMILES for Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate is COC(=O)N[C@H]1COCC[C@H]1Nc1nc(Nc2cccc(C)c2)c2c(c1F)CNC2=O.
What is the InChIKey of Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
The InChIKey is APBDVUGJYRUJAW-CABCVRRESA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-11-4-3-5-12(8-11)24-18-16-13(9-23-20(16)28)17(22)19(27-18)25-14-6-7-31-10-15(14)26-21(29)30-2/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,23,28)(H,26,29)(H2,24,25,27)/t14-,15+/m1/s1.
What are the key properties of Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate?
Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate has a molecular weight of 429.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[(3R,4R)-4-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]oxan-3-yl]carbamate is sourced from PubChem (CID 118104442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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