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

C29H27F3N8O — CID 71459004

IUPAC4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C29H27F3N8O/c1-18-5-6-19(12-26(18)40-17-25(36-38-40)21-11-22-15-34-37-27(22)33-14-21)28(41)35-23-8-7-20(24(13-23)29(30,31)32)16-39-9-3-2-4-10-39/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,41)(H,33,34,37)
InChIKeyXVCPZFLMAOLHQX-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.77
Rot. Bonds6

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

4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 71459004) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 4-methyl-N-[4-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID71459004
Molecular FormulaC29H27F3N8O
Molecular Weight560.58 g/mol
Exact Mass560.23
IUPAC Name4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
InChIInChI=1S/C29H27F3N8O/c1-18-5-6-19(12-26(18)40-17-25(36-38-40)21-11-22-15-34-37-27(22)33-14-21)28(41)35-23-8-7-20(24(13-23)29(30,31)32)16-39-9-3-2-4-10-39/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,41)(H,33,34,37)
InChIKeyXVCPZFLMAOLHQX-UHFFFAOYSA-N
XLogP5.77
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 71459004) is 4-methyl-N-[4-(piperidin-1-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-(piperidin-1-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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1.
What is the InChIKey of 4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is XVCPZFLMAOLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c1-18-5-6-19(12-26(18)40-17-25(36-38-40)21-11-22-15-34-37-27(22)33-14-21)28(41)35-23-8-7-20(24(13-23)29(30,31)32)16-39-9-3-2-4-10-39/h5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,35,41)(H,33,34,37).
What are the key properties of 4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 560.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).