6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H24FN7O — CID 158585203

IUPAC6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=C)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H24FN7O/c1-4-12(2)28-7-5-6-13(11-28)24-19-17(21)15-9-22-20(29)16(15)18(26-19)25-14-8-23-27(3)10-14/h4,8,10,13H,1-2,5-7,9,11H2,3H3,(H,22,29)(H2,24,25,26)/t13-/m1/s1
InChIKeyKLZCXCARSROEGC-CYBMUJFWSA-N
MW397.46 g/mol
LogP2.52
Rot. Bonds6

About 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 158585203) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID158585203
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=C)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H24FN7O/c1-4-12(2)28-7-5-6-13(11-28)24-19-17(21)15-9-22-20(29)16(15)18(26-19)25-14-8-23-27(3)10-14/h4,8,10,13H,1-2,5-7,9,11H2,3H3,(H,22,29)(H2,24,25,26)/t13-/m1/s1
InChIKeyKLZCXCARSROEGC-CYBMUJFWSA-N
XLogP2.52
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 158585203) is 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is KLZCXCARSROEGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-4-12(2)28-7-5-6-13(11-28)24-19-17(21)15-9-22-20(29)16(15)18(26-19)25-14-8-23-27(3)10-14/h4,8,10,13H,1-2,5-7,9,11H2,3H3,(H,22,29)(H2,24,25,26)/t13-/m1/s1.
What are the key properties of 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 397.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 158585203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).