4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

C24H19ClF3N5O2 — CID 69131797

IUPAC4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N5O2/c25-19-5-4-16(13-18(19)24(26,27)28)23(34)30-17-3-1-2-15(12-17)20-6-7-29-21-14-22(31-33(20)21)32-8-10-35-11-9-32/h1-7,12-14H,8-11H2,(H,30,34)
InChIKeyMZWHLWDVJXFUEJ-UHFFFAOYSA-N
MW501.90 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69131797) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID69131797
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC Name4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H19ClF3N5O2/c25-19-5-4-16(13-18(19)24(26,27)28)23(34)30-17-3-1-2-15(12-17)20-6-7-29-21-14-22(31-33(20)21)32-8-10-35-11-9-32/h1-7,12-14H,8-11H2,(H,30,34)
InChIKeyMZWHLWDVJXFUEJ-UHFFFAOYSA-N
XLogP5.16
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 69131797) is 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MZWHLWDVJXFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c25-19-5-4-16(13-18(19)24(26,27)28)23(34)30-17-3-1-2-15(12-17)20-6-7-29-21-14-22(31-33(20)21)32-8-10-35-11-9-32/h1-7,12-14H,8-11H2,(H,30,34).
What are the key properties of 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.90 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69131797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).