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

C28H30F3N7O — CID 24991973

IUPAC1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)CC1
InChIInChI=1S/C28H30F3N7O/c1-36(2)21-10-12-38(13-11-21)25-9-6-19(28(29,30)31)14-24(25)35-27(39)34-20-7-4-18(5-8-20)22-15-32-17-26-23(22)16-33-37(26)3/h4-9,14-17,21H,10-13H2,1-3H3,(H2,34,35,39)
InChIKeyZEGJOQBWJLHYFA-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.83
Rot. Bonds5

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

1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24991973) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24991973
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)CC1
InChIInChI=1S/C28H30F3N7O/c1-36(2)21-10-12-38(13-11-21)25-9-6-19(28(29,30)31)14-24(25)35-27(39)34-20-7-4-18(5-8-20)22-15-32-17-26-23(22)16-33-37(26)3/h4-9,14-17,21H,10-13H2,1-3H3,(H2,34,35,39)
InChIKeyZEGJOQBWJLHYFA-UHFFFAOYSA-N
XLogP5.83
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24991973) is 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN(C)C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)CC1.
What is the InChIKey of 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is ZEGJOQBWJLHYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-36(2)21-10-12-38(13-11-21)25-9-6-19(28(29,30)31)14-24(25)35-27(39)34-20-7-4-18(5-8-20)22-15-32-17-26-23(22)16-33-37(26)3/h4-9,14-17,21H,10-13H2,1-3H3,(H2,34,35,39).
What are the key properties of 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 537.59 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24991973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).