N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide

C24H26F2N6O3 — CID 147621284

IUPACN-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)CC1F
InChIInChI=1S/C24H26F2N6O3/c1-2-19(33)29-18-13-32(12-17(18)25)23-21(26)16-11-27-24(34)20(16)22(30-23)28-14-3-5-15(6-4-14)31-7-9-35-10-8-31/h2-6,17-18H,1,7-13H2,(H,27,34)(H,28,30)(H,29,33)
InChIKeyGDXKSJLZRKBLKA-UHFFFAOYSA-N
MW484.51 g/mol
LogP1.87
Rot. Bonds6

About N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide

N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 147621284) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID147621284
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC NameN-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)CC1F
InChIInChI=1S/C24H26F2N6O3/c1-2-19(33)29-18-13-32(12-17(18)25)23-21(26)16-11-27-24(34)20(16)22(30-23)28-14-3-5-15(6-4-14)31-7-9-35-10-8-31/h2-6,17-18H,1,7-13H2,(H,27,34)(H,28,30)(H,29,33)
InChIKeyGDXKSJLZRKBLKA-UHFFFAOYSA-N
XLogP1.87
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(4,4-difluoro-piperidin-1-yl)-phenylamino]-nicotinamide
CID 118038416
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145981275
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
6-((R)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118038598
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(2,6-dimethyl-morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043167
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-piperidin-1-yl-phenylamino)-nicotinamide
CID 118043265
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenylamino]-nicotinamide
CID 118043313
2-(2,6-Difluorophenyl)-4-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341351
7-Fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367099
US11142525, Example 45
CID 146572047
US11142525, Example 118
CID 146593063

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide (CID 147621284) is N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)CC1F.
What is the InChIKey of N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is GDXKSJLZRKBLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-2-19(33)29-18-13-32(12-17(18)25)23-21(26)16-11-27-24(34)20(16)22(30-23)28-14-3-5-15(6-4-14)31-7-9-35-10-8-31/h2-6,17-18H,1,7-13H2,(H,27,34)(H,28,30)(H,29,33).
What are the key properties of N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 484.51 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-1-[7-fluoro-4-(4-morpholin-4-ylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 147621284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).