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

C27H28F3N7O — CID 24989413

IUPAC1-[4-[(4-methylpiperazin-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
InChIInChI=1S/C27H28F3N7O/c1-35-9-11-37(12-10-35)17-19-5-8-21(13-24(19)27(28,29)30)34-26(38)33-20-6-3-18(4-7-20)22-14-31-16-25-23(22)15-32-36(25)2/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38)
InChIKeyCLHHCSJWTBGERC-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.05
Rot. Bonds5

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

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24989413) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24989413
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Name1-[4-[(4-methylpiperazin-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
InChIInChI=1S/C27H28F3N7O/c1-35-9-11-37(12-10-35)17-19-5-8-21(13-24(19)27(28,29)30)34-26(38)33-20-6-3-18(4-7-20)22-14-31-16-25-23(22)15-32-36(25)2/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38)
InChIKeyCLHHCSJWTBGERC-UHFFFAOYSA-N
XLogP5.05
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24989413) is 1-[4-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is CLHHCSJWTBGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-35-9-11-37(12-10-35)17-19-5-8-21(13-24(19)27(28,29)30)34-26(38)33-20-6-3-18(4-7-20)22-14-31-16-25-23(22)15-32-36(25)2/h3-8,13-16H,9-12,17H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 523.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24989413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).