4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H29F3N6O3 — CID 118623274

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C32H29F3N6O3/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42)
InChIKeyJWYFIRVNDADWNR-UHFFFAOYSA-N
MW602.62 g/mol
LogP6.41
Rot. Bonds8

About 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623274) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623274
Molecular FormulaC32H29F3N6O3
Molecular Weight602.62 g/mol
Exact Mass602.23
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C32H29F3N6O3/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42)
InChIKeyJWYFIRVNDADWNR-UHFFFAOYSA-N
XLogP6.41
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623274) is 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(C3CCCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JWYFIRVNDADWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-43-24-8-4-20(5-9-24)19-41-30-28(29(40-41)22-3-2-14-36-18-22)26(13-16-38-30)44-25-10-6-21(7-11-25)31(42)39-27-17-23(12-15-37-27)32(33,34)35/h4-13,15-17,22,36H,2-3,14,18-19H2,1H3,(H,37,39,42).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 602.62 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-piperidin-3-ylpyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).