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

C23H28F2N8O2 — CID 146367100

IUPAC7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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(C4CN(C)CC4F)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28F2N8O2/c1-3-18(34)32-6-4-5-13(9-32)28-22-20(25)15-8-26-23(35)19(15)21(30-22)29-14-7-27-33(10-14)17-12-31(2)11-16(17)24/h3,7,10,13,16-17H,1,4-6,8-9,11-12H2,2H3,(H,26,35)(H2,28,29,30)
InChIKeyACQNKROPLBLPOF-UHFFFAOYSA-N
MW486.53 g/mol
LogP1.82
Rot. Bonds6

About 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367100) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367100
Molecular FormulaC23H28F2N8O2
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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(C4CN(C)CC4F)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C23H28F2N8O2/c1-3-18(34)32-6-4-5-13(9-32)28-22-20(25)15-8-26-23(35)19(15)21(30-22)29-14-7-27-33(10-14)17-12-31(2)11-16(17)24/h3,7,10,13,16-17H,1,4-6,8-9,11-12H2,2H3,(H,26,35)(H2,28,29,30)
InChIKeyACQNKROPLBLPOF-UHFFFAOYSA-N
XLogP1.82
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 86666029
N-(5-((2-(2,2-Dimethylpyrrolidin-1-yl)ethyl)carbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283395
8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567108
8-[4-[2-(dimethylamino)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135567109
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CID 137174995
8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
CID 138393333
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CID 138393339
4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454244
6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454245
8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138753212
(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one
CID 25101637

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367100) is 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-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(C4CN(C)CC4F)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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 ACQNKROPLBLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-3-18(34)32-6-4-5-13(9-32)28-22-20(25)15-8-26-23(35)19(15)21(30-22)29-14-7-27-33(10-14)17-12-31(2)11-16(17)24/h3,7,10,13,16-17H,1,4-6,8-9,11-12H2,2H3,(H,26,35)(H2,28,29,30).
What are the key properties of 7-fluoro-4-[[1-(4-fluoro-1-methylpyrrolidin-3-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-(4-fluoro-1-methylpyrrolidin-3-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 486.53 g/mol, XLogP of 1.82, 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-(4-fluoro-1-methylpyrrolidin-3-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 146367100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).