1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C26H28FN7O — CID 121416692

IUPAC1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCC(c4ccc(F)cc4)N4CCCCC4)ncc32)ccn1
InChIInChI=1S/C26H28FN7O/c1-18-13-22(9-10-28-18)34-24-17-29-25(14-20(24)15-31-34)32-26(35)30-16-23(33-11-3-2-4-12-33)19-5-7-21(27)8-6-19/h5-10,13-15,17,23H,2-4,11-12,16H2,1H3,(H2,29,30,32,35)
InChIKeyWSMVFQVZOOMBJF-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.61
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416692) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416692
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCC(c4ccc(F)cc4)N4CCCCC4)ncc32)ccn1
InChIInChI=1S/C26H28FN7O/c1-18-13-22(9-10-28-18)34-24-17-29-25(14-20(24)15-31-34)32-26(35)30-16-23(33-11-3-2-4-12-33)19-5-7-21(27)8-6-19/h5-10,13-15,17,23H,2-4,11-12,16H2,1H3,(H2,29,30,32,35)
InChIKeyWSMVFQVZOOMBJF-UHFFFAOYSA-N
XLogP4.61
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416692) is 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCC(c4ccc(F)cc4)N4CCCCC4)ncc32)ccn1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is WSMVFQVZOOMBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-18-13-22(9-10-28-18)34-24-17-29-25(14-20(24)15-31-34)32-26(35)30-16-23(33-11-3-2-4-12-33)19-5-7-21(27)8-6-19/h5-10,13-15,17,23H,2-4,11-12,16H2,1H3,(H2,29,30,32,35).
What are the key properties of 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 473.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).