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

C26H26F2N8 — CID 136640632

IUPAC5-[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
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cc2N)CC1
InChIInChI=1S/C26H26F2N8/c1-34-7-9-35(10-8-34)22-6-5-16(12-21(22)29)17-11-18-19(14-31-25(18)30-13-17)26-33-32-15-36(26)23-4-2-3-20(27)24(23)28/h2-3,5-6,11-15,23H,4,7-10,29H2,1H3,(H,30,31)
InChIKeyDNNQIMQFPQCGAK-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.47
Rot. Bonds4

About 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

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 (PubChem CID 136640632) has the molecular formula C26H26F2N8 and a molecular weight of 488.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID136640632
Molecular FormulaC26H26F2N8
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name5-[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
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cc2N)CC1
InChIInChI=1S/C26H26F2N8/c1-34-7-9-35(10-8-34)22-6-5-16(12-21(22)29)17-11-18-19(14-31-25(18)30-13-17)26-33-32-15-36(26)23-4-2-3-20(27)24(23)28/h2-3,5-6,11-15,23H,4,7-10,29H2,1H3,(H,30,31)
InChIKeyDNNQIMQFPQCGAK-UHFFFAOYSA-N
XLogP4.47
TPSA91.89 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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nncn5C5CC=CC(F)=C5F)c4c3)cc2N)CC1.
What is the InChIKey of 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?
The InChIKey is DNNQIMQFPQCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8/c1-34-7-9-35(10-8-34)22-6-5-16(12-21(22)29)17-11-18-19(14-31-25(18)30-13-17)26-33-32-15-36(26)23-4-2-3-20(27)24(23)28/h2-3,5-6,11-15,23H,4,7-10,29H2,1H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 488.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136640632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).