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

C21H21FN4O3 — CID 53250522

IUPAC(2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C21H21FN4O3/c1-10(2)7-14(19(23)27)25-20-17(22)12-8-24-21(28)16(12)18(26-20)13-9-29-15-6-4-3-5-11(13)15/h3-6,9-10,14H,7-8H2,1-2H3,(H2,23,27)(H,24,28)(H,25,26)/t14-/m1/s1
InChIKeyXXXHWWOKBAILHE-CQSZACIVSA-N
MW396.42 g/mol
LogP3.19
Rot. Bonds6

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

(2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 53250522) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID53250522
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O)C(N)=O
InChIInChI=1S/C21H21FN4O3/c1-10(2)7-14(19(23)27)25-20-17(22)12-8-24-21(28)16(12)18(26-20)13-9-29-15-6-4-3-5-11(13)15/h3-6,9-10,14H,7-8H2,1-2H3,(H2,23,27)(H,24,28)(H,25,26)/t14-/m1/s1
InChIKeyXXXHWWOKBAILHE-CQSZACIVSA-N
XLogP3.19
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 53250522) is (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is CC(C)C[C@@H](Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is XXXHWWOKBAILHE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-10(2)7-14(19(23)27)25-20-17(22)12-8-24-21(28)16(12)18(26-20)13-9-29-15-6-4-3-5-11(13)15/h3-6,9-10,14H,7-8H2,1-2H3,(H2,23,27)(H,24,28)(H,25,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 396.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1-benzofuran-3-yl)-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 53250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).