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

C22H16F5N5O2 — CID 130423254

IUPAC2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2cc(F)c(-c3cnc4n[nH]c(C)c4c3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C22H16F5N5O2/c1-10-14-3-12(8-28-20(14)32-31-10)15-7-17(23)11(4-18(15)24)5-19(33)30-13-6-16(22(25,26)27)21(34-2)29-9-13/h3-4,6-9H,5H2,1-2H3,(H,30,33)(H,28,31,32)
InChIKeyPCCABCPJVNEBAZ-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.82
Rot. Bonds5

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

2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423254) has the molecular formula C22H16F5N5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID130423254
Molecular FormulaC22H16F5N5O2
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC Name2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2cc(F)c(-c3cnc4n[nH]c(C)c4c3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C22H16F5N5O2/c1-10-14-3-12(8-28-20(14)32-31-10)15-7-17(23)11(4-18(15)24)5-19(33)30-13-6-16(22(25,26)27)21(34-2)29-9-13/h3-4,6-9H,5H2,1-2H3,(H,30,33)(H,28,31,32)
InChIKeyPCCABCPJVNEBAZ-UHFFFAOYSA-N
XLogP4.82
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56665258
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CID 71737355
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CID 66563698
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CID 71460335
CID 71460335
CID 71460336
CID 71460336
CID 166633699
CID 166633699
CID 53320947
CID 53320947
CID 53484099
CID 53484099
CID 56658296
CID 56658296
CID 56658297
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CID 56661796
CID 56661796

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423254) is 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2cc(F)c(-c3cnc4n[nH]c(C)c4c3)cc2F)cc1C(F)(F)F.
What is the InChIKey of 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is PCCABCPJVNEBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O2/c1-10-14-3-12(8-28-20(14)32-31-10)15-7-17(23)11(4-18(15)24)5-19(33)30-13-6-16(22(25,26)27)21(34-2)29-9-13/h3-4,6-9H,5H2,1-2H3,(H,30,33)(H,28,31,32).
What are the key properties of 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 477.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).