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

C27H30F3N7O — CID 24986491

IUPAC1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C27H30F3N7O/c1-35(2)12-5-13-36(3)24-11-8-19(27(28,29)30)14-23(24)34-26(38)33-20-9-6-18(7-10-20)21-15-31-17-25-22(21)16-32-37(25)4/h6-11,14-17H,5,12-13H2,1-4H3,(H2,33,34,38)
InChIKeyRAAVTZHMMZONPA-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.69
Rot. Bonds8

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

1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24986491) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24986491
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Name1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C27H30F3N7O/c1-35(2)12-5-13-36(3)24-11-8-19(27(28,29)30)14-23(24)34-26(38)33-20-9-6-18(7-10-20)21-15-31-17-25-22(21)16-32-37(25)4/h6-11,14-17H,5,12-13H2,1-4H3,(H2,33,34,38)
InChIKeyRAAVTZHMMZONPA-UHFFFAOYSA-N
XLogP5.69
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11049209
CID 11049209
CID 11494558
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CID 11495686
CID 11495686
CID 11544961
CID 11544961
CID 11717763
CID 11717763
CID 54671062
CID 54671062
CID 9826761
CID 9826761
CID 9827354
CID 9827354
CID 9848303
CID 9848303
CID 11016395
CID 11016395
CID 11588815
CID 11588815
CID 11610420
CID 11610420

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24986491) is 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1.
What is the InChIKey of 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is RAAVTZHMMZONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-35(2)12-5-13-36(3)24-11-8-19(27(28,29)30)14-23(24)34-26(38)33-20-9-6-18(7-10-20)21-15-31-17-25-22(21)16-32-37(25)4/h6-11,14-17H,5,12-13H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 525.58 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24986491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).