1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C18H16ClF3N6O2 — CID 118540264

IUPAC1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1
InChIInChI=1S/C18H16ClF3N6O2/c1-17(4-2-6-30-17)15-11(9-24-14-8-13(19)27-28(14)15)26-16(29)25-10-3-5-23-12(7-10)18(20,21)22/h3,5,7-9H,2,4,6H2,1H3,(H2,23,25,26,29)
InChIKeyLJCMTYICPJQUAH-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.47
Rot. Bonds3

About 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540264) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540264
Molecular FormulaC18H16ClF3N6O2
Molecular Weight440.81 g/mol
Exact Mass440.10
IUPAC Name1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1
InChIInChI=1S/C18H16ClF3N6O2/c1-17(4-2-6-30-17)15-11(9-24-14-8-13(19)27-28(14)15)26-16(29)25-10-3-5-23-12(7-10)18(20,21)22/h3,5,7-9H,2,4,6H2,1H3,(H2,23,25,26,29)
InChIKeyLJCMTYICPJQUAH-UHFFFAOYSA-N
XLogP4.47
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)phenyl)-3-(1-methyl-1H-pyrazol-4-yl)urea
CID 53236823
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-[2-chloro-7-[(1R)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072223
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072335
US9815842, Example 59
CID 129072337
1-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050189
US9815842, Example 106
CID 118540046
US9815842, Example 7
CID 118540062
US9815842, Example 75
CID 118540066

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540264) is 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is CC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CCCO1.
What is the InChIKey of 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is LJCMTYICPJQUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c1-17(4-2-6-30-17)15-11(9-24-14-8-13(19)27-28(14)15)26-16(29)25-10-3-5-23-12(7-10)18(20,21)22/h3,5,7-9H,2,4,6H2,1H3,(H2,23,25,26,29).
What are the key properties of 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 440.81 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(2-methyloxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).