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

C29H25F3N6O4 — CID 118638670

IUPAC4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(NCCO)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C29H25F3N6O4/c1-41-21-6-2-18(3-7-21)17-38-27-25(26(37-38)34-14-15-39)23(11-13-35-27)42-22-8-4-19(5-9-22)28(40)36-24-16-20(10-12-33-24)29(30,31)32/h2-13,16,39H,14-15,17H2,1H3,(H,34,37)(H,33,36,40)
InChIKeyITCROTSLJQJNQS-UHFFFAOYSA-N
MW578.55 g/mol
LogP5.35
Rot. Bonds10

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

4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118638670) has the molecular formula C29H25F3N6O4 and a molecular weight of 578.55 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118638670
Molecular FormulaC29H25F3N6O4
Molecular Weight578.55 g/mol
Exact Mass578.19
IUPAC Name4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(NCCO)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C29H25F3N6O4/c1-41-21-6-2-18(3-7-21)17-38-27-25(26(37-38)34-14-15-39)23(11-13-35-27)42-22-8-4-19(5-9-22)28(40)36-24-16-20(10-12-33-24)29(30,31)32/h2-13,16,39H,14-15,17H2,1H3,(H,34,37)(H,33,36,40)
InChIKeyITCROTSLJQJNQS-UHFFFAOYSA-N
XLogP5.35
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118638670) is 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(NCCO)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is ITCROTSLJQJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4/c1-41-21-6-2-18(3-7-21)17-38-27-25(26(37-38)34-14-15-39)23(11-13-35-27)42-22-8-4-19(5-9-22)28(40)36-24-16-20(10-12-33-24)29(30,31)32/h2-13,16,39H,14-15,17H2,1H3,(H,34,37)(H,33,36,40).
What are the key properties of 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.55 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).