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

C50H44Cl2F6N10O5 — CID 160531220

IUPAC4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid
SMILESNc1ccc(Cl)c(-c2ccnc3ccnn23)c1.O=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1.O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5O2.C13H14F3NO3.C12H9ClN4/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;14-13(15,16)11-7-9(12(18)19)1-2-10(11)8-17-3-5-20-6-4-17;13-10-2-1-8(14)7-9(10)11-3-5-15-12-4-6-16-17(11)12/h1-8,13-14H,9-12,15H2,(H,32,35);1-2,7H,3-6,8H2,(H,18,19);1-7H,14H2
InChIKeyQVOIOUTWFIOYDD-UHFFFAOYSA-N
MW1049.86 g/mol
LogP10.02
Rot. Bonds9

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

4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 160531220) has the molecular formula C50H44Cl2F6N10O5 and a molecular weight of 1049.86 g/mol. Its IUPAC name is 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid
PubChem CID160531220
Molecular FormulaC50H44Cl2F6N10O5
Molecular Weight1049.86 g/mol
Exact Mass1048.28
IUPAC Name4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid
SMILESNc1ccc(Cl)c(-c2ccnc3ccnn23)c1.O=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1.O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5O2.C13H14F3NO3.C12H9ClN4/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;14-13(15,16)11-7-9(12(18)19)1-2-10(11)8-17-3-5-20-6-4-17;13-10-2-1-8(14)7-9(10)11-3-5-15-12-4-6-16-17(11)12/h1-8,13-14H,9-12,15H2,(H,32,35);1-2,7H,3-6,8H2,(H,18,19);1-7H,14H2
InChIKeyQVOIOUTWFIOYDD-UHFFFAOYSA-N
XLogP10.02
TPSA177.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.86
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 58970136
bis(4-(bromomethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);4-(bromomethyl)-3-(trifluoromethyl)benzoic acid;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-4-propyl-3-(trifluoromethyl)benzamide
CID 159960290
2-Chloro-5-hydrazinylbenzoic acid;ethyl 4-chloro-1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate;methane;3-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid;molecular hydrogen;hydrochloride
CID 160493717
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160695111
1-[4-[6-(5-amino-2-methyl-3-pyridinyl)imidazo[1,2-b]pyridazin-8-yl]morpholin-2-yl]propan-1-one;1-[4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)morpholin-2-yl]propan-1-one;N-methyl-4-[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]imidazo[1,2-b]pyridazin-8-yl]morpholine-2-carboxamide;6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine;3-(trifluoromethyl)benzoic acid
CID 161753570
N-[3-(2-chloro-5-fluorophenyl)-6-(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-hydroxy-2,3-dihydro-1H-isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821946
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;[6-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 157154580
6-chloro-N-(4-morpholin-4-yl-3-pyridinyl)-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide;6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylic acid;deuterio(fluoro)methane;4-morpholin-4-ylpyridin-3-amine
CID 157744992
4-[7-[(2,4-Dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 159725248
4-(6-Chloro-3-pyridinyl)-1-cyclohexyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;1-cyclohexyl-4-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid;2,6-dimethylmorpholine
CID 160582595
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
CID 161193631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid (CID 160531220) is 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid is Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1.O=C(Nc1ccc(Cl)c(-c2ccnc3ccnn23)c1)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1.O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is QVOIOUTWFIOYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2.C13H14F3NO3.C12H9ClN4/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;14-13(15,16)11-7-9(12(18)19)1-2-10(11)8-17-3-5-20-6-4-17;13-10-2-1-8(14)7-9(10)11-3-5-15-12-4-6-16-17(11)12/h1-8,13-14H,9-12,15H2,(H,32,35);1-2,7H,3-6,8H2,(H,18,19);1-7H,14H2.
What are the key properties of 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid?
4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 1049.86 g/mol, XLogP of 10.02, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline;N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide;4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160531220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).