N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

C25H21ClF3N5O2 — CID 58970136

IUPACN-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5O2/c26-21-4-3-18(14-19(21)22-5-7-30-23-6-8-31-34(22)23)32-24(35)16-1-2-17(20(13-16)25(27,28)29)15-33-9-11-36-12-10-33/h1-8,13-14H,9-12,15H2,(H,32,35)
InChIKeyLBIGLVUIRXGNOE-UHFFFAOYSA-N
MW515.92 g/mol
LogP5.15
Rot. Bonds5

About N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 58970136) has the molecular formula C25H21ClF3N5O2 and a molecular weight of 515.92 g/mol. Its IUPAC name is N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID58970136
Molecular FormulaC25H21ClF3N5O2
Molecular Weight515.92 g/mol
Exact Mass515.13
IUPAC NameN-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5O2/c26-21-4-3-18(14-19(21)22-5-7-30-23-6-8-31-34(22)23)32-24(35)16-1-2-17(20(13-16)25(27,28)29)15-33-9-11-36-12-10-33/h1-8,13-14H,9-12,15H2,(H,32,35)
InChIKeyLBIGLVUIRXGNOE-UHFFFAOYSA-N
XLogP5.15
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 58970136) is N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is LBIGLVUIRXGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2/c26-21-4-3-18(14-19(21)22-5-7-30-23-6-8-31-34(22)23)32-24(35)16-1-2-17(20(13-16)25(27,28)29)15-33-9-11-36-12-10-33/h1-8,13-14H,9-12,15H2,(H,32,35).
What are the key properties of N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 515.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58970136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).