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

C25H20ClF3N8O2 — CID 118540279

IUPAC1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(OCc1ccccc1)c1c(NC(=O)Nc2cnc(C3N=CC=N3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C25H20ClF3N8O2/c1-14(39-13-15-5-3-2-4-6-15)22-18(12-32-20-10-19(26)36-37(20)22)35-24(38)34-16-9-17(25(27,28)29)21(33-11-16)23-30-7-8-31-23/h2-12,14,23H,13H2,1H3,(H2,34,35,38)
InChIKeyLKWVJNMJPKJPKI-UHFFFAOYSA-N
MW556.94 g/mol
LogP5.87
Rot. Bonds7

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

1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 118540279) has the molecular formula C25H20ClF3N8O2 and a molecular weight of 556.94 g/mol. Its IUPAC name is 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID118540279
Molecular FormulaC25H20ClF3N8O2
Molecular Weight556.94 g/mol
Exact Mass556.13
IUPAC Name1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(OCc1ccccc1)c1c(NC(=O)Nc2cnc(C3N=CC=N3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C25H20ClF3N8O2/c1-14(39-13-15-5-3-2-4-6-15)22-18(12-32-20-10-19(26)36-37(20)22)35-24(38)34-16-9-17(25(27,28)29)21(33-11-16)23-30-7-8-31-23/h2-12,14,23H,13H2,1H3,(H2,34,35,38)
InChIKeyLKWVJNMJPKJPKI-UHFFFAOYSA-N
XLogP5.87
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 118540279) is 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CC(OCc1ccccc1)c1c(NC(=O)Nc2cnc(C3N=CC=N3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is LKWVJNMJPKJPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8O2/c1-14(39-13-15-5-3-2-4-6-15)22-18(12-32-20-10-19(26)36-37(20)22)35-24(38)34-16-9-17(25(27,28)29)21(33-11-16)23-30-7-8-31-23/h2-12,14,23H,13H2,1H3,(H2,34,35,38).
What are the key properties of 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 556.94 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 118540279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).