1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C18H15F4N9O2 — CID 118540166

IUPAC1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(F)nn12
InChIInChI=1S/C18H15F4N9O2/c1-9(33-2)15-12(8-23-14-6-13(19)29-30(14)15)28-17(32)27-10-5-11(18(20,21)22)16(24-7-10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,27,28,32)/t9-/m0/s1
InChIKeyGSPMUKMITOLZQY-VIFPVBQESA-N
MW465.37 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540166) has the molecular formula C18H15F4N9O2 and a molecular weight of 465.37 g/mol. Its IUPAC name is 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540166
Molecular FormulaC18H15F4N9O2
Molecular Weight465.37 g/mol
Exact Mass465.13
IUPAC Name1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(F)nn12
InChIInChI=1S/C18H15F4N9O2/c1-9(33-2)15-12(8-23-14-6-13(19)29-30(14)15)28-17(32)27-10-5-11(18(20,21)22)16(24-7-10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,27,28,32)/t9-/m0/s1
InChIKeyGSPMUKMITOLZQY-VIFPVBQESA-N
XLogP3.21
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10195479
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10217590
(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 56645938

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540166) is 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(F)nn12.
What is the InChIKey of 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is GSPMUKMITOLZQY-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15F4N9O2/c1-9(33-2)15-12(8-23-14-6-13(19)29-30(14)15)28-17(32)27-10-5-11(18(20,21)22)16(24-7-10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,27,28,32)/t9-/m0/s1.
What are the key properties of 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 465.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).