1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C19H18ClF3N6O3 — CID 118540046

IUPAC1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCC1(c2c(NC(=O)Nc3cncc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1
InChIInChI=1S/C19H18ClF3N6O3/c1-31-10-18(3-2-4-32-18)16-13(9-25-15-6-14(20)28-29(15)16)27-17(30)26-12-5-11(7-24-8-12)19(21,22)23/h5-9H,2-4,10H2,1H3,(H2,26,27,30)
InChIKeyAJSGYYKOZNJFIQ-UHFFFAOYSA-N
MW470.84 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540046) has the molecular formula C19H18ClF3N6O3 and a molecular weight of 470.84 g/mol. Its IUPAC name is 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540046
Molecular FormulaC19H18ClF3N6O3
Molecular Weight470.84 g/mol
Exact Mass470.11
IUPAC Name1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCC1(c2c(NC(=O)Nc3cncc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1
InChIInChI=1S/C19H18ClF3N6O3/c1-31-10-18(3-2-4-32-18)16-13(9-25-15-6-14(20)28-29(15)16)27-17(30)26-12-5-11(7-24-8-12)19(21,22)23/h5-9H,2-4,10H2,1H3,(H2,26,27,30)
InChIKeyAJSGYYKOZNJFIQ-UHFFFAOYSA-N
XLogP4.09
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540046) is 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is COCC1(c2c(NC(=O)Nc3cncc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1.
What is the InChIKey of 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is AJSGYYKOZNJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O3/c1-31-10-18(3-2-4-32-18)16-13(9-25-15-6-14(20)28-29(15)16)27-17(30)26-12-5-11(7-24-8-12)19(21,22)23/h5-9H,2-4,10H2,1H3,(H2,26,27,30).
What are the key properties of 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 470.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[2-(methoxymethyl)oxolan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).