7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H21FN6O2 — CID 146367108

IUPAC7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C19H21FN6O2/c1-3-14(27)26-6-4-5-12(10-26)23-18-16(20)13-8-21-19(28)15(13)17(24-18)11-7-22-25(2)9-11/h3,7,9,12H,1,4-6,8,10H2,2H3,(H,21,28)(H,23,24)
InChIKeyCXQKOAWGLQNTSD-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.45
Rot. Bonds4

About 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367108) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367108
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C19H21FN6O2/c1-3-14(27)26-6-4-5-12(10-26)23-18-16(20)13-8-21-19(28)15(13)17(24-18)11-7-22-25(2)9-11/h3,7,9,12H,1,4-6,8,10H2,2H3,(H,21,28)(H,23,24)
InChIKeyCXQKOAWGLQNTSD-UHFFFAOYSA-N
XLogP1.45
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367108) is 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is CXQKOAWGLQNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/c1-3-14(27)26-6-4-5-12(10-26)23-18-16(20)13-8-21-19(28)15(13)17(24-18)11-7-22-25(2)9-11/h3,7,9,12H,1,4-6,8,10H2,2H3,(H,21,28)(H,23,24).
What are the key properties of 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 384.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(1-methylpyrazol-4-yl)-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).