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

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

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Related Compounds

1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 129072285
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
CID 102004312
Urea, N-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(trifluoromethyl)-4-pyridinyl]-
CID 118540057
1-[2-Chloro-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
CID 118540215
1-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050189
US9815842, Example 7
CID 118540062
US9815842, Example 75
CID 118540066
US9815842, Example 65
CID 118540077
US9815842, Example 77
CID 118540080
US9815842, Example 4
CID 118540087
US9815842, Example 37
CID 118540110
US9815842, Example 89
CID 118540112

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).