3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C26H26F2N8 — CID 136640624

IUPAC3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cn2)C[C@H](C)N1
InChIInChI=1S/C26H26F2N8/c1-15-12-35(13-16(2)33-15)23-7-6-17(9-29-23)18-8-19-20(11-31-25(19)30-10-18)26-34-32-14-36(26)22-5-3-4-21(27)24(22)28/h3-4,6-11,14-16,22,33H,5,12-13H2,1-2H3,(H,30,31)/t15-,16+,22?
InChIKeyFEXBHBKLIMGQBW-XVQYUUQNSA-N
MW488.55 g/mol
LogP4.72
Rot. Bonds4

About 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 136640624) has the molecular formula C26H26F2N8 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID136640624
Molecular FormulaC26H26F2N8
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cn2)C[C@H](C)N1
InChIInChI=1S/C26H26F2N8/c1-15-12-35(13-16(2)33-15)23-7-6-17(9-29-23)18-8-19-20(11-31-25(19)30-10-18)26-34-32-14-36(26)22-5-3-4-21(27)24(22)28/h3-4,6-11,14-16,22,33H,5,12-13H2,1-2H3,(H,30,31)/t15-,16+,22?
InChIKeyFEXBHBKLIMGQBW-XVQYUUQNSA-N
XLogP4.72
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

5-[3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
CID 136640632
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 135448256
4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 136640625
4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 136640626
5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
CID 135518342
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
3-(2,3-dihydro-1H-indol-5-yl)-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 70225347
3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 143020099
(E)-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267720
6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
CID 143465750
2-[[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90160819
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90031465

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 136640624) is 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is C[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cn2)C[C@H](C)N1.
What is the InChIKey of 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FEXBHBKLIMGQBW-XVQYUUQNSA-N. The full InChI is InChI=1S/C26H26F2N8/c1-15-12-35(13-16(2)33-15)23-7-6-17(9-29-23)18-8-19-20(11-31-25(19)30-10-18)26-34-32-14-36(26)22-5-3-4-21(27)24(22)28/h3-4,6-11,14-16,22,33H,5,12-13H2,1-2H3,(H,30,31)/t15-,16+,22?.
What are the key properties of 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?
3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 488.55 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazol-3-yl]-5-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 136640624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).