1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea

C27H27F3N6O2 — CID 24797724

IUPAC1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4ccnc5c4cnn5C)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O2/c1-35-13-10-20(11-14-35)38-24-8-7-19(15-23(24)27(28,29)30)34-26(37)33-18-5-3-17(4-6-18)21-9-12-31-25-22(21)16-32-36(25)2/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H2,33,34,37)
InChIKeySNFMRIYKMBOUMP-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.77
Rot. Bonds5

About 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea

1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea (PubChem CID 24797724) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
PubChem CID24797724
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4ccnc5c4cnn5C)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O2/c1-35-13-10-20(11-14-35)38-24-8-7-19(15-23(24)27(28,29)30)34-26(37)33-18-5-3-17(4-6-18)21-9-12-31-25-22(21)16-32-36(25)2/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H2,33,34,37)
InChIKeySNFMRIYKMBOUMP-UHFFFAOYSA-N
XLogP5.77
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea (CID 24797724) is 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4ccnc5c4cnn5C)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea?
The InChIKey is SNFMRIYKMBOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-35-13-10-20(11-14-35)38-24-8-7-19(15-23(24)27(28,29)30)34-26(37)33-18-5-3-17(4-6-18)21-9-12-31-25-22(21)16-32-36(25)2/h3-9,12,15-16,20H,10-11,13-14H2,1-2H3,(H2,33,34,37).
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea?
1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea has a molecular weight of 524.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24797724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).