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

C20H19ClF3N9O2 — CID 118540087

IUPAC1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C20H19ClF3N9O2/c1-10(2)17(35-3)16-13(9-25-15-7-14(21)31-32(15)16)30-19(34)29-11-6-12(20(22,23)24)18(26-8-11)33-27-4-5-28-33/h4-10,17H,1-3H3,(H2,29,30,34)/t17-/m1/s1
InChIKeyOYNYTUWPUNIZSE-QGZVFWFLSA-N
MW509.88 g/mol
LogP4.36
Rot. Bonds6

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

1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540087) has the molecular formula C20H19ClF3N9O2 and a molecular weight of 509.88 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540087
Molecular FormulaC20H19ClF3N9O2
Molecular Weight509.88 g/mol
Exact Mass509.13
IUPAC Name1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCO[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C20H19ClF3N9O2/c1-10(2)17(35-3)16-13(9-25-15-7-14(21)31-32(15)16)30-19(34)29-11-6-12(20(22,23)24)18(26-8-11)33-27-4-5-28-33/h4-10,17H,1-3H3,(H2,29,30,34)/t17-/m1/s1
InChIKeyOYNYTUWPUNIZSE-QGZVFWFLSA-N
XLogP4.36
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.88
LogP ≤ 54.36
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-[(1R)-1-methoxy-2-methylpropyl]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-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540087) is 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]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-[(1R)-1-methoxy-2-methylpropyl]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-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CO[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C.
What is the InChIKey of 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is OYNYTUWPUNIZSE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClF3N9O2/c1-10(2)17(35-3)16-13(9-25-15-7-14(21)31-32(15)16)30-19(34)29-11-6-12(20(22,23)24)18(26-8-11)33-27-4-5-28-33/h4-10,17H,1-3H3,(H2,29,30,34)/t17-/m1/s1.
What are the key properties of 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 509.88 g/mol, XLogP of 4.36, 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-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).