[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

C21H24FN5O3 — CID 67238540

IUPAC[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(NC3CCCCC3NC(=O)O)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H24FN5O3/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)28)17(22)19(27-18)25-14-7-2-3-8-15(14)26-21(29)30/h4-6,9,14-15,26H,2-3,7-8,10H2,1H3,(H,23,28)(H,29,30)(H2,24,25,27)
InChIKeyIOFKHXQTULGPMO-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.51
Rot. Bonds5

About [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid

[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 67238540) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID67238540
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCc1cccc(Nc2nc(NC3CCCCC3NC(=O)O)c(F)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H24FN5O3/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)28)17(22)19(27-18)25-14-7-2-3-8-15(14)26-21(29)30/h4-6,9,14-15,26H,2-3,7-8,10H2,1H3,(H,23,28)(H,29,30)(H2,24,25,27)
InChIKeyIOFKHXQTULGPMO-UHFFFAOYSA-N
XLogP3.51
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid (CID 67238540) is [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is Cc1cccc(Nc2nc(NC3CCCCC3NC(=O)O)c(F)c3c2C(=O)NC3)c1.
What is the InChIKey of [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is IOFKHXQTULGPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-20(16)28)17(22)19(27-18)25-14-7-2-3-8-15(14)26-21(29)30/h4-6,9,14-15,26H,2-3,7-8,10H2,1H3,(H,23,28)(H,29,30)(H2,24,25,27).
What are the key properties of [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid?
[2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 413.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[7-fluoro-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67238540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).