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

C27H26F3N7O2 — CID 24986494

IUPAC1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1=O
InChIInChI=1S/C27H26F3N7O2/c1-35-9-10-37(16-25(35)38)15-18-5-8-20(11-23(18)27(28,29)30)34-26(39)33-19-6-3-17(4-7-19)21-12-31-14-24-22(21)13-32-36(24)2/h3-8,11-14H,9-10,15-16H2,1-2H3,(H2,33,34,39)
InChIKeySBEAMASCGMHZOK-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.57
Rot. Bonds5

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

1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24986494) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24986494
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1=O
InChIInChI=1S/C27H26F3N7O2/c1-35-9-10-37(16-25(35)38)15-18-5-8-20(11-23(18)27(28,29)30)34-26(39)33-19-6-3-17(4-7-19)21-12-31-14-24-22(21)13-32-36(24)2/h3-8,11-14H,9-10,15-16H2,1-2H3,(H2,33,34,39)
InChIKeySBEAMASCGMHZOK-UHFFFAOYSA-N
XLogP4.57
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-3-oxopiperazin-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-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24986494) is 1-[4-[(4-methyl-3-oxopiperazin-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-3-oxopiperazin-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-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1=O.
What is the InChIKey of 1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is SBEAMASCGMHZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-35-9-10-37(16-25(35)38)15-18-5-8-20(11-23(18)27(28,29)30)34-26(39)33-19-6-3-17(4-7-19)21-12-31-14-24-22(21)13-32-36(24)2/h3-8,11-14H,9-10,15-16H2,1-2H3,(H2,33,34,39).
What are the key properties of 1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 537.55 g/mol, XLogP of 4.57, 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-3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24986494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).