N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C30H28F4N8O — CID 58366910

IUPACN-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H28F4N8O/c1-18-3-4-20(13-26(18)42-17-25(38-39-42)21-11-19-5-6-35-28(19)36-15-21)29(43)37-23-12-22(16-41-9-7-40(2)8-10-41)27(31)24(14-23)30(32,33)34/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,35,36)(H,37,43)
InChIKeySRJDGCXENVRLRS-UHFFFAOYSA-N
MW592.60 g/mol
LogP5.28
Rot. Bonds6

About N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366910) has the molecular formula C30H28F4N8O and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID58366910
Molecular FormulaC30H28F4N8O
Molecular Weight592.60 g/mol
Exact Mass592.23
IUPAC NameN-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1
InChIInChI=1S/C30H28F4N8O/c1-18-3-4-20(13-26(18)42-17-25(38-39-42)21-11-19-5-6-35-28(19)36-15-21)29(43)37-23-12-22(16-41-9-7-40(2)8-10-41)27(31)24(14-23)30(32,33)34/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,35,36)(H,37,43)
InChIKeySRJDGCXENVRLRS-UHFFFAOYSA-N
XLogP5.28
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366910) is N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)nn1.
What is the InChIKey of N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is SRJDGCXENVRLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N8O/c1-18-3-4-20(13-26(18)42-17-25(38-39-42)21-11-19-5-6-35-28(19)36-15-21)29(43)37-23-12-22(16-41-9-7-40(2)8-10-41)27(31)24(14-23)30(32,33)34/h3-6,11-15,17H,7-10,16H2,1-2H3,(H,35,36)(H,37,43).
What are the key properties of N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 592.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).