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

C24H21F3N6O — CID 176540623

IUPAC1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CC1=C=C=C(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)C=C1C(F)(F)F
InChIInChI=1S/C24H21F3N6O/c1-32(2)14-16-6-9-18(10-21(16)24(25,26)27)31-23(34)30-17-7-4-15(5-8-17)19-11-28-13-22-20(19)12-29-33(22)3/h4-5,7-8,10-13H,14H2,1-3H3,(H2,30,31,34)
InChIKeyNASDJNYVXYEINQ-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.39
Rot. Bonds5

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

1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 176540623) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID176540623
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN(C)CC1=C=C=C(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)C=C1C(F)(F)F
InChIInChI=1S/C24H21F3N6O/c1-32(2)14-16-6-9-18(10-21(16)24(25,26)27)31-23(34)30-17-7-4-15(5-8-17)19-11-28-13-22-20(19)12-29-33(22)3/h4-5,7-8,10-13H,14H2,1-3H3,(H2,30,31,34)
InChIKeyNASDJNYVXYEINQ-UHFFFAOYSA-N
XLogP4.39
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 176540623) is 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN(C)CC1=C=C=C(NC(=O)Nc2ccc(-c3cncc4c3cnn4C)cc2)C=C1C(F)(F)F.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is NASDJNYVXYEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-32(2)14-16-6-9-18(10-21(16)24(25,26)27)31-23(34)30-17-7-4-15(5-8-17)19-11-28-13-22-20(19)12-29-33(22)3/h4-5,7-8,10-13H,14H2,1-3H3,(H2,30,31,34).
What are the key properties of 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 466.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-5-(trifluoromethyl)cyclohexa-1,2,3,5-tetraen-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 176540623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).