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

C28H25F3N8O2 — CID 71460845

IUPAC4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C28H25F3N8O2/c1-17-2-3-18(11-25(17)39-16-24(35-37-39)20-10-21-14-33-36-26(21)32-13-20)27(40)34-22-5-4-19(23(12-22)28(29,30)31)15-38-6-8-41-9-7-38/h2-5,10-14,16H,6-9,15H2,1H3,(H,34,40)(H,32,33,36)
InChIKeyIQSSNBZGOCNVDV-UHFFFAOYSA-N
MW562.56 g/mol
LogP4.62
Rot. Bonds6

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

4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71460845) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID71460845
Molecular FormulaC28H25F3N8O2
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC Name4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C28H25F3N8O2/c1-17-2-3-18(11-25(17)39-16-24(35-37-39)20-10-21-14-33-36-26(21)32-13-20)27(40)34-22-5-4-19(23(12-22)28(29,30)31)15-38-6-8-41-9-7-38/h2-5,10-14,16H,6-9,15H2,1H3,(H,34,40)(H,32,33,36)
InChIKeyIQSSNBZGOCNVDV-UHFFFAOYSA-N
XLogP4.62
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71460845) is 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1.
What is the InChIKey of 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is IQSSNBZGOCNVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-17-2-3-18(11-25(17)39-16-24(35-37-39)20-10-21-14-33-36-26(21)32-13-20)27(40)34-22-5-4-19(23(12-22)28(29,30)31)15-38-6-8-41-9-7-38/h2-5,10-14,16H,6-9,15H2,1H3,(H,34,40)(H,32,33,36).
What are the key properties of 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 562.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71460845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).