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

C28H25F4N9O — CID 71453676

IUPAC4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25F4N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
InChIKeySRUDWIBMRKZRQG-UHFFFAOYSA-N
MW579.56 g/mol
LogP4.36
Rot. Bonds6

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

4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71453676) has the molecular formula C28H25F4N9O and a molecular weight of 579.56 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID71453676
Molecular FormulaC28H25F4N9O
Molecular Weight579.56 g/mol
Exact Mass579.21
IUPAC Name4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25F4N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37)
InChIKeySRUDWIBMRKZRQG-UHFFFAOYSA-N
XLogP4.36
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71453676) is 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is SRUDWIBMRKZRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N9O/c1-39-6-8-40(9-7-39)15-18-2-4-21(12-22(18)28(30,31)32)35-27(42)17-3-5-23(29)25(11-17)41-16-24(36-38-41)19-10-20-14-34-37-26(20)33-13-19/h2-5,10-14,16H,6-9,15H2,1H3,(H,35,42)(H,33,34,37).
What are the key properties of 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 579.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71453676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).