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

C23H28FN7O3 — CID 146367098

IUPAC7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C4CCOCC4)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28FN7O3/c1-2-18(32)30-7-3-4-14(12-30)27-22-20(24)17-11-25-23(33)19(17)21(29-22)28-15-10-26-31(13-15)16-5-8-34-9-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H,25,33)(H2,27,28,29)
InChIKeyOYEFDVSXHMROFG-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.34
Rot. Bonds6

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

7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367098) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367098
Molecular FormulaC23H28FN7O3
Molecular Weight469.52 g/mol
Exact Mass469.22
IUPAC Name7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C4CCOCC4)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28FN7O3/c1-2-18(32)30-7-3-4-14(12-30)27-22-20(24)17-11-25-23(33)19(17)21(29-22)28-15-10-26-31(13-15)16-5-8-34-9-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H,25,33)(H2,27,28,29)
InChIKeyOYEFDVSXHMROFG-UHFFFAOYSA-N
XLogP2.34
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

Mivavotinib
CID 53252276
8-[4-(2-piperidin-1-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137174995
8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 138393333
8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138393339
8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753212
[1-Ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-pyrrolidin-1-ylmethanone
CID 10043075
1-ethyl-N-(4-fluorophenyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44561053
N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44561090
7-Fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367232
7-Fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 153449392
Morpholin-4-yl-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methanone
CID 118711849
8-[4-(2-pyrrolidin-1-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137174994

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-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-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367098) is 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-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-(oxan-4-yl)pyrazol-4-yl]amino]-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-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(Nc3cnn(C4CCOCC4)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is OYEFDVSXHMROFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-2-18(32)30-7-3-4-14(12-30)27-22-20(24)17-11-25-23(33)19(17)21(29-22)28-15-10-26-31(13-15)16-5-8-34-9-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H,25,33)(H2,27,28,29).
What are the key properties of 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 469.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).