2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C29H25F3N6O3 — CID 130423409

IUPAC2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ccc(Cn2nc(N)c3cc(-c4ccc(CC(=O)Nc5cnc(OC)c(C(F)(F)F)c5)cc4)cnc32)cc1
InChIInChI=1S/C29H25F3N6O3/c1-40-22-9-5-18(6-10-22)16-38-27-23(26(33)37-38)12-20(14-34-27)19-7-3-17(4-8-19)11-25(39)36-21-13-24(29(30,31)32)28(41-2)35-15-21/h3-10,12-15H,11,16H2,1-2H3,(H2,33,37)(H,36,39)
InChIKeyZCEODBIEAGKLJP-UHFFFAOYSA-N
MW562.55 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423409) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID130423409
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ccc(Cn2nc(N)c3cc(-c4ccc(CC(=O)Nc5cnc(OC)c(C(F)(F)F)c5)cc4)cnc32)cc1
InChIInChI=1S/C29H25F3N6O3/c1-40-22-9-5-18(6-10-22)16-38-27-23(26(33)37-38)12-20(14-34-27)19-7-3-17(4-8-19)11-25(39)36-21-13-24(29(30,31)32)28(41-2)35-15-21/h3-10,12-15H,11,16H2,1-2H3,(H2,33,37)(H,36,39)
InChIKeyZCEODBIEAGKLJP-UHFFFAOYSA-N
XLogP5.34
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423409) is 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ccc(Cn2nc(N)c3cc(-c4ccc(CC(=O)Nc5cnc(OC)c(C(F)(F)F)c5)cc4)cnc32)cc1.
What is the InChIKey of 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is ZCEODBIEAGKLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-40-22-9-5-18(6-10-22)16-38-27-23(26(33)37-38)12-20(14-34-27)19-7-3-17(4-8-19)11-25(39)36-21-13-24(29(30,31)32)28(41-2)35-15-21/h3-10,12-15H,11,16H2,1-2H3,(H2,33,37)(H,36,39).
What are the key properties of 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 562.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).