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

C26H28F3N7O — CID 24986854

IUPAC1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C26H28F3N7O/c1-34(2)11-12-35(3)23-10-7-18(26(27,28)29)13-22(23)33-25(37)32-19-8-5-17(6-9-19)20-14-30-16-24-21(20)15-31-36(24)4/h5-10,13-16H,11-12H2,1-4H3,(H2,32,33,37)
InChIKeySYXUUBHNMBPTOB-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.30
Rot. Bonds7

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

1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24986854) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24986854
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C26H28F3N7O/c1-34(2)11-12-35(3)23-10-7-18(26(27,28)29)13-22(23)33-25(37)32-19-8-5-17(6-9-19)20-14-30-16-24-21(20)15-31-36(24)4/h5-10,13-16H,11-12H2,1-4H3,(H2,32,33,37)
InChIKeySYXUUBHNMBPTOB-UHFFFAOYSA-N
XLogP5.30
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24986854) is 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN(C)CCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is SYXUUBHNMBPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-34(2)11-12-35(3)23-10-7-18(26(27,28)29)13-22(23)33-25(37)32-19-8-5-17(6-9-19)20-14-30-16-24-21(20)15-31-36(24)4/h5-10,13-16H,11-12H2,1-4H3,(H2,32,33,37).
What are the key properties of 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 511.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).