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

C28H30F3N7O — CID 24986856

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

1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24986856) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
• PubChem CID: 24986856
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
• SMILES: CN1CCCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H30F3N7O/c1-36-10-3-11-38(13-12-36)18-20-6-9-22(14-25(20)28(29,30)31)35-27(39)34-21-7-4-19(5-8-21)23-15-32-17-26-24(23)16-33-37(26)2/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,34,35,39)
• InChIKey: CUEAQTKBCQMPQM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The IUPAC name of 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24986856) is 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The canonical SMILES for 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN1CCCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The InChIKey is CUEAQTKBCQMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-36-10-3-11-38(13-12-36)18-20-6-9-22(14-25(20)28(29,30)31)35-27(39)34-21-7-4-19(5-8-21)23-15-32-17-26-24(23)16-33-37(26)2/h4-9,14-17H,3,10-13,18H2,1-2H3,(H2,34,35,39).

What are the key properties of 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(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 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24986856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).