(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide

C17H19FN4O2S — CID 58317674

IUPAC(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C17H19FN4O2S/c1-8(2)5-11(15(19)23)21-16-13(18)10-6-20-17(24)12(10)14(22-16)9-3-4-25-7-9/h3-4,7-8,11H,5-6H2,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t11-/m1/s1
InChIKeyCIGKEEPNOLLPRK-LLVKDONJSA-N
MW362.43 g/mol
LogP2.50
Rot. Bonds6

About (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide

(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide (PubChem CID 58317674) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
PubChem CID58317674
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C17H19FN4O2S/c1-8(2)5-11(15(19)23)21-16-13(18)10-6-20-17(24)12(10)14(22-16)9-3-4-25-7-9/h3-4,7-8,11H,5-6H2,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t11-/m1/s1
InChIKeyCIGKEEPNOLLPRK-LLVKDONJSA-N
XLogP2.50
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide (CID 58317674) is (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O)C(N)=O.
What is the InChIKey of (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide?
The InChIKey is CIGKEEPNOLLPRK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-8(2)5-11(15(19)23)21-16-13(18)10-6-20-17(24)12(10)14(22-16)9-3-4-25-7-9/h3-4,7-8,11H,5-6H2,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide?
(2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide has a molecular weight of 362.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-fluoro-3-oxo-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide is sourced from PubChem (CID 58317674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).