7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C30H37F2N7O3 — CID 146367235

IUPAC7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1C[C@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C
InChIInChI=1S/C30H37F2N7O3/c1-4-25(40)39-14-20(6-5-17(39)2)35-29-27(32)22-12-33-30(41)26(22)28(36-29)34-19-7-8-24(23(31)11-19)38-10-9-37(13-18(38)3)21-15-42-16-21/h4,7-8,11,17-18,20-21H,1,5-6,9-10,12-16H2,2-3H3,(H,33,41)(H2,34,35,36)/t17-,18-,20+/m0/s1
InChIKeyQTIBJRKGDJQXAC-CMKODMSKSA-N
MW581.67 g/mol
LogP3.23
Rot. Bonds7

About 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367235) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367235
Molecular FormulaC30H37F2N7O3
Molecular Weight581.67 g/mol
Exact Mass581.29
IUPAC Name7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1C[C@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C
InChIInChI=1S/C30H37F2N7O3/c1-4-25(40)39-14-20(6-5-17(39)2)35-29-27(32)22-12-33-30(41)26(22)28(36-29)34-19-7-8-24(23(31)11-19)38-10-9-37(13-18(38)3)21-15-42-16-21/h4,7-8,11,17-18,20-21H,1,5-6,9-10,12-16H2,2-3H3,(H,33,41)(H2,34,35,36)/t17-,18-,20+/m0/s1
InChIKeyQTIBJRKGDJQXAC-CMKODMSKSA-N
XLogP3.23
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.23
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-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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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-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389
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-((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
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
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
2-[4-(morpholine-4-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 145991122
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145991760

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367235) is 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-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-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C.
What is the InChIKey of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is QTIBJRKGDJQXAC-CMKODMSKSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-4-25(40)39-14-20(6-5-17(39)2)35-29-27(32)22-12-33-30(41)26(22)28(36-29)34-19-7-8-24(23(31)11-19)38-10-9-37(13-18(38)3)21-15-42-16-21/h4,7-8,11,17-18,20-21H,1,5-6,9-10,12-16H2,2-3H3,(H,33,41)(H2,34,35,36)/t17-,18-,20+/m0/s1.
What are the key properties of 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 581.67 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-6-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).