1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea

C33H26F3N9O2 — CID 118596747

IUPAC1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-27(29(37-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-38-32(39-19-24)47-25-10-8-21(9-11-25)26-20-40-45-15-12-28(43-30(26)45)44-13-4-5-14-44/h1-3,6-12,15-20H,4-5,13-14H2,(H2,41,42,46)
InChIKeyAHLAUZOHALUMNC-UHFFFAOYSA-N
MW637.63 g/mol
LogP7.30
Rot. Bonds7

About 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea

1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596747) has the molecular formula C33H26F3N9O2 and a molecular weight of 637.63 g/mol. Its IUPAC name is 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea
PubChem CID118596747
Molecular FormulaC33H26F3N9O2
Molecular Weight637.63 g/mol
Exact Mass637.22
IUPAC Name1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-27(29(37-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-38-32(39-19-24)47-25-10-8-21(9-11-25)26-20-40-45-15-12-28(43-30(26)45)44-13-4-5-14-44/h1-3,6-12,15-20H,4-5,13-14H2,(H2,41,42,46)
InChIKeyAHLAUZOHALUMNC-UHFFFAOYSA-N
XLogP7.30
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea (CID 118596747) is 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1.
What is the InChIKey of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is AHLAUZOHALUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-27(29(37-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-38-32(39-19-24)47-25-10-8-21(9-11-25)26-20-40-45-15-12-28(43-30(26)45)44-13-4-5-14-44/h1-3,6-12,15-20H,4-5,13-14H2,(H2,41,42,46).
What are the key properties of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea?
1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 637.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).