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

C19H17ClF3N9O2 — CID 118540141

IUPAC1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C19H17ClF3N9O2/c1-10(9-34-2)16-13(8-24-15-6-14(20)30-31(15)16)29-18(33)28-11-5-12(19(21,22)23)17(25-7-11)32-26-3-4-27-32/h3-8,10H,9H2,1-2H3,(H2,28,29,33)/t10-/m0/s1
InChIKeyOALKZEHEGOYXGK-JTQLQIEISA-N
MW495.85 g/mol
LogP3.77
Rot. Bonds6

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

1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540141) has the molecular formula C19H17ClF3N9O2 and a molecular weight of 495.85 g/mol. Its IUPAC name is 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540141
Molecular FormulaC19H17ClF3N9O2
Molecular Weight495.85 g/mol
Exact Mass495.11
IUPAC Name1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C19H17ClF3N9O2/c1-10(9-34-2)16-13(8-24-15-6-14(20)30-31(15)16)29-18(33)28-11-5-12(19(21,22)23)17(25-7-11)32-26-3-4-27-32/h3-8,10H,9H2,1-2H3,(H2,28,29,33)/t10-/m0/s1
InChIKeyOALKZEHEGOYXGK-JTQLQIEISA-N
XLogP3.77
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540141) is 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]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-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is COC[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is OALKZEHEGOYXGK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17ClF3N9O2/c1-10(9-34-2)16-13(8-24-15-6-14(20)30-31(15)16)29-18(33)28-11-5-12(19(21,22)23)17(25-7-11)32-26-3-4-27-32/h3-8,10H,9H2,1-2H3,(H2,28,29,33)/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 495.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(2R)-1-methoxypropan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).