4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide

C26H24F2N4O — CID 149282739

IUPAC4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide
SMILESCCC1CCCc2c1cc(F)c(-c1cc3c(-c4ccc(C(=O)NC)cc4)n[nH]c3cn1)c2F
InChIInChI=1S/C26H24F2N4O/c1-3-14-5-4-6-17-18(14)11-20(27)23(24(17)28)21-12-19-22(13-30-21)31-32-25(19)15-7-9-16(10-8-15)26(33)29-2/h7-14H,3-6H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyXTGRBXNMEWOHTD-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.76
Rot. Bonds4

About 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide

4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide (PubChem CID 149282739) has the molecular formula C26H24F2N4O and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide
PubChem CID149282739
Molecular FormulaC26H24F2N4O
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide
SMILESCCC1CCCc2c1cc(F)c(-c1cc3c(-c4ccc(C(=O)NC)cc4)n[nH]c3cn1)c2F
InChIInChI=1S/C26H24F2N4O/c1-3-14-5-4-6-17-18(14)11-20(27)23(24(17)28)21-12-19-22(13-30-21)31-32-25(19)15-7-9-16(10-8-15)26(33)29-2/h7-14H,3-6H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyXTGRBXNMEWOHTD-UHFFFAOYSA-N
XLogP5.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide (CID 149282739) is 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide is CCC1CCCc2c1cc(F)c(-c1cc3c(-c4ccc(C(=O)NC)cc4)n[nH]c3cn1)c2F.
What is the InChIKey of 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide?
The InChIKey is XTGRBXNMEWOHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O/c1-3-14-5-4-6-17-18(14)11-20(27)23(24(17)28)21-12-19-22(13-30-21)31-32-25(19)15-7-9-16(10-8-15)26(33)29-2/h7-14H,3-6H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide?
4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide has a molecular weight of 446.50 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-ethyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 149282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).