ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

C29H36F3N7O — CID 143691269

About ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 143691269) has the molecular formula C29H36F3N7O and a molecular weight of 555.65 g/mol. Its IUPAC name is ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
• PubChem CID: 143691269
• Molecular Formula: C29H36F3N7O
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.29
• IUPAC Name: ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
• SMILES: CC.CN1CCN(C2=CC=C(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)CCC2C(F)(F)F)CC1
• InChI: InChI=1S/C27H30F3N7O.C2H6/c1-35-11-13-37(14-12-35)24-10-8-20(7-9-23(24)27(28,29)30)34-26(38)33-19-5-3-18(4-6-19)21-15-31-17-25-22(21)16-32-36(25)2;1-2/h3-6,8,10,15-17,23H,7,9,11-14H2,1-2H3,(H2,33,34,38);1-2H3
• InChIKey: WLIANAHTVGBGQY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The IUPAC name of ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 143691269) is ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

What is the SMILES notation for ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The canonical SMILES for ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CC.CN1CCN(C2=CC=C(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)CCC2C(F)(F)F)CC1.

What is the InChIKey of ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

The InChIKey is WLIANAHTVGBGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O.C2H6/c1-35-11-13-37(14-12-35)24-10-8-20(7-9-23(24)27(28,29)30)34-26(38)33-19-5-3-18(4-6-19)21-15-31-17-25-22(21)16-32-36(25)2;1-2/h3-6,8,10,15-17,23H,7,9,11-14H2,1-2H3,(H2,33,34,38);1-2H3.

What are the key properties of ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?

ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 555.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 143691269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).