5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

C30H30ClF3N8O4 — CID 152818064

IUPAC5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCC4)c(Cl)c(F)n1
InChIInChI=1S/C30H30ClF3N8O4/c1-14-11-39(2)7-8-41(14)20-10-18(23(31)27(34)37-20)36-21(43)13-40-12-17(15-9-16(28(35)45)26(44)25(33)24(15)32)22-29(40)38-19-5-3-4-6-42(19)30(22)46/h9-10,12,14,44H,3-8,11,13H2,1-2H3,(H2,35,45)(H,36,37,43)/t14-/m0/s1
InChIKeySSYRQXPOIISTQD-AWEZNQCLSA-N
MW659.07 g/mol
LogP3.25
Rot. Bonds6

About 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide

5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 152818064) has the molecular formula C30H30ClF3N8O4 and a molecular weight of 659.07 g/mol. Its IUPAC name is 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
PubChem CID152818064
Molecular FormulaC30H30ClF3N8O4
Molecular Weight659.07 g/mol
Exact Mass658.20
IUPAC Name5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
SMILESC[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCC4)c(Cl)c(F)n1
InChIInChI=1S/C30H30ClF3N8O4/c1-14-11-39(2)7-8-41(14)20-10-18(23(31)27(34)37-20)36-21(43)13-40-12-17(15-9-16(28(35)45)26(44)25(33)24(15)32)22-29(40)38-19-5-3-4-6-42(19)30(22)46/h9-10,12,14,44H,3-8,11,13H2,1-2H3,(H2,35,45)(H,36,37,43)/t14-/m0/s1
InChIKeySSYRQXPOIISTQD-AWEZNQCLSA-N
XLogP3.25
TPSA151.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.07
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
CID 155222418
5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide
CID 156087292
N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
CID 162640219
3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
CID 139405574
acsmedchemlett.2c00502 OICR 9483A, 30
CID 139391065
5-[7-[2-[(5-Chloro-2-morpholin-4-yl-4-pyridinyl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405340
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 139405346
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405368
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxy-3-methoxybenzamide
CID 139405379
3-chloro-5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxybenzamide
CID 139405603
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
5-[7-[2-[[5-chloro-2-[(2S,6S)-2,4,6-trimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 148101900

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The IUPAC name of 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide (CID 152818064) is 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide.
What is the SMILES notation for 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The canonical SMILES for 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCC4)c(Cl)c(F)n1.
What is the InChIKey of 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
The InChIKey is SSYRQXPOIISTQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C30H30ClF3N8O4/c1-14-11-39(2)7-8-41(14)20-10-18(23(31)27(34)37-20)36-21(43)13-40-12-17(15-9-16(28(35)45)26(44)25(33)24(15)32)22-29(40)38-19-5-3-4-6-42(19)30(22)46/h9-10,12,14,44H,3-8,11,13H2,1-2H3,(H2,35,45)(H,36,37,43)/t14-/m0/s1.
What are the key properties of 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide?
5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide has a molecular weight of 659.07 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide is sourced from PubChem (CID 152818064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).