1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea

C31H25F3N10O2 — CID 118596505

IUPAC1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1
InChIInChI=1S/C31H25F3N10O2/c1-42-26(9-11-37-42)23-8-5-20(31(32,33)34)15-25(23)40-29(45)39-21-16-35-30(36-17-21)46-22-6-3-19(4-7-22)24-18-38-44-14-10-27(41-28(24)44)43-12-2-13-43/h3-11,14-18H,2,12-13H2,1H3,(H2,39,40,45)
InChIKeyQISLGJPRCJEXIU-UHFFFAOYSA-N
MW626.60 g/mol
LogP6.25
Rot. Bonds7

About 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596505) has the molecular formula C31H25F3N10O2 and a molecular weight of 626.60 g/mol. Its IUPAC name is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118596505
Molecular FormulaC31H25F3N10O2
Molecular Weight626.60 g/mol
Exact Mass626.21
IUPAC Name1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1
InChIInChI=1S/C31H25F3N10O2/c1-42-26(9-11-37-42)23-8-5-20(31(32,33)34)15-25(23)40-29(45)39-21-16-35-30(36-17-21)46-22-6-3-19(4-7-22)24-18-38-44-14-10-27(41-28(24)44)43-12-2-13-43/h3-11,14-18H,2,12-13H2,1H3,(H2,39,40,45)
InChIKeyQISLGJPRCJEXIU-UHFFFAOYSA-N
XLogP6.25
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (CID 118596505) is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is Cn1nccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1.
What is the InChIKey of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QISLGJPRCJEXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N10O2/c1-42-26(9-11-37-42)23-8-5-20(31(32,33)34)15-25(23)40-29(45)39-21-16-35-30(36-17-21)46-22-6-3-19(4-7-22)24-18-38-44-14-10-27(41-28(24)44)43-12-2-13-43/h3-11,14-18H,2,12-13H2,1H3,(H2,39,40,45).
What are the key properties of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 626.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).