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

C28H22F3N7O2 — CID 46880141

IUPACN-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O2/c29-28(30,31)21-5-1-4-19(13-21)26(39)36-22-6-2-3-18(14-22)24-7-8-32-25-23(17-35-38(24)25)20-15-33-27(34-16-20)37-9-11-40-12-10-37/h1-8,13-17H,9-12H2,(H,36,39)
InChIKeyQKFNOCRNIKWHQY-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.96
Rot. Bonds5

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

N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880141) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880141
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC NameN-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N7O2/c29-28(30,31)21-5-1-4-19(13-21)26(39)36-22-6-2-3-18(14-22)24-7-8-32-25-23(17-35-38(24)25)20-15-33-27(34-16-20)37-9-11-40-12-10-37/h1-8,13-17H,9-12H2,(H,36,39)
InChIKeyQKFNOCRNIKWHQY-UHFFFAOYSA-N
XLogP4.96
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880141) is N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccnc3c(-c4cnc(N5CCOCC5)nc4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QKFNOCRNIKWHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c29-28(30,31)21-5-1-4-19(13-21)26(39)36-22-6-2-3-18(14-22)24-7-8-32-25-23(17-35-38(24)25)20-15-33-27(34-16-20)37-9-11-40-12-10-37/h1-8,13-17H,9-12H2,(H,36,39).
What are the key properties of N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).