N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide

C28H28Cl2FN5O3 — CID 153208781

IUPACN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCNC(C)(C)C3)c(F)c2)c1Cl
InChIInChI=1S/C28H28Cl2FN5O3/c1-28(2)14-36(10-9-33-28)20-8-5-15(11-17(20)31)27(37)35-26-16-6-7-18(34-19(16)13-32-26)23-24(29)21(38-3)12-22(39-4)25(23)30/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,32,35,37)
InChIKeyWLIXRTJYTLNHMY-UHFFFAOYSA-N
MW572.47 g/mol
LogP5.09
Rot. Bonds5

About N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide

N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide (PubChem CID 153208781) has the molecular formula C28H28Cl2FN5O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
PubChem CID153208781
Molecular FormulaC28H28Cl2FN5O3
Molecular Weight572.47 g/mol
Exact Mass571.16
IUPAC NameN-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCNC(C)(C)C3)c(F)c2)c1Cl
InChIInChI=1S/C28H28Cl2FN5O3/c1-28(2)14-36(10-9-33-28)20-8-5-15(11-17(20)31)27(37)35-26-16-6-7-18(34-19(16)13-32-26)23-24(29)21(38-3)12-22(39-4)25(23)30/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,32,35,37)
InChIKeyWLIXRTJYTLNHMY-UHFFFAOYSA-N
XLogP5.09
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 152979565
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-piperazin-1-ylbenzamide
CID 129308354
1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
CID 64954711
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 55754662
methyl 6-(3,3-dimethylpiperazin-1-yl)pyridine-2-carboxylate
CID 134372059
N-(3,5-dichlorophenyl)-3-fluoro-4-methoxybenzamide
CID 27844181
N-(3-fluoro-4-piperidin-1-ylphenyl)-3,4,5-trimethoxybenzamide
CID 17027234
N-(3-amino-4-methoxyphenyl)-4-(4-ethylpiperazin-1-yl)-3-fluorobenzamide
CID 119419669
2-(3,3-dimethylpiperazin-1-yl)-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 167874144
4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
CID 158119650
1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane
CID 117023774
3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxylic acid
CID 158275736

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?
The IUPAC name of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide (CID 153208781) is N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide.
What is the SMILES notation for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?
The canonical SMILES for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(n2)CN=C3NC(=O)c2ccc(N3CCNC(C)(C)C3)c(F)c2)c1Cl.
What is the InChIKey of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?
The InChIKey is WLIXRTJYTLNHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3/c1-28(2)14-36(10-9-33-28)20-8-5-15(11-17(20)31)27(37)35-26-16-6-7-18(34-19(16)13-32-26)23-24(29)21(38-3)12-22(39-4)25(23)30/h5-8,11-12,33H,9-10,13-14H2,1-4H3,(H,32,35,37).
What are the key properties of N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide?
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide has a molecular weight of 572.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide is sourced from PubChem (CID 153208781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).