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

C20H20ClF3N6O3 — CID 118540155

IUPAC1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1
InChIInChI=1S/C20H20ClF3N6O3/c1-32-18(11-3-6-33-7-4-11)17-13(10-26-16-9-15(21)29-30(16)17)28-19(31)27-12-2-5-25-14(8-12)20(22,23)24/h2,5,8-11,18H,3-4,6-7H2,1H3,(H2,25,27,28,31)
InChIKeyKVZBREMRHVRZLK-UHFFFAOYSA-N
MW484.87 g/mol
LogP4.55
Rot. Bonds5

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

1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540155) has the molecular formula C20H20ClF3N6O3 and a molecular weight of 484.87 g/mol. Its IUPAC name is 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540155
Molecular FormulaC20H20ClF3N6O3
Molecular Weight484.87 g/mol
Exact Mass484.12
IUPAC Name1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1
InChIInChI=1S/C20H20ClF3N6O3/c1-32-18(11-3-6-33-7-4-11)17-13(10-26-16-9-15(21)29-30(16)17)28-19(31)27-12-2-5-25-14(8-12)20(22,23)24/h2,5,8-11,18H,3-4,6-7H2,1H3,(H2,25,27,28,31)
InChIKeyKVZBREMRHVRZLK-UHFFFAOYSA-N
XLogP4.55
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540155) is 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is COC(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1.
What is the InChIKey of 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is KVZBREMRHVRZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O3/c1-32-18(11-3-6-33-7-4-11)17-13(10-26-16-9-15(21)29-30(16)17)28-19(31)27-12-2-5-25-14(8-12)20(22,23)24/h2,5,8-11,18H,3-4,6-7H2,1H3,(H2,25,27,28,31).
What are the key properties of 1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 484.87 g/mol, XLogP of 4.55, 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-[methoxy(oxan-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).