1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

C26H25F3N6O — CID 24990181

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O/c1-34-24-16-30-14-20(21(24)15-31-34)17-5-8-19(9-6-17)32-25(36)33-22-13-18(26(27,28)29)7-10-23(22)35-11-3-2-4-12-35/h5-10,13-16H,2-4,11-12H2,1H3,(H2,32,33,36)
InChIKeyDXJLZGGBWYRXMP-UHFFFAOYSA-N
MW494.52 g/mol
LogP6.29
Rot. Bonds4

About 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 24990181) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID24990181
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)cc3)cncc21
InChIInChI=1S/C26H25F3N6O/c1-34-24-16-30-14-20(21(24)15-31-34)17-5-8-19(9-6-17)32-25(36)33-22-13-18(26(27,28)29)7-10-23(22)35-11-3-2-4-12-35/h5-10,13-16H,2-4,11-12H2,1H3,(H2,32,33,36)
InChIKeyDXJLZGGBWYRXMP-UHFFFAOYSA-N
XLogP6.29
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 24990181) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4N4CCCCC4)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DXJLZGGBWYRXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-34-24-16-30-14-20(21(24)15-31-34)17-5-8-19(9-6-17)32-25(36)33-22-13-18(26(27,28)29)7-10-23(22)35-11-3-2-4-12-35/h5-10,13-16H,2-4,11-12H2,1H3,(H2,32,33,36).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 494.52 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24990181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).