4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C36H28ClF3N10O3 — CID 161001331

IUPAC4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF3N5O2.C14H13N5O/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-3-11(15)5-12/h2-12H,1H3,(H,30,32);2-9H,15H2,1H3
InChIKeyTVXNBZDFENFQBM-UHFFFAOYSA-N
MW741.13 g/mol
LogP7.85
Rot. Bonds8

About 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 161001331) has the molecular formula C36H28ClF3N10O3 and a molecular weight of 741.13 g/mol. Its IUPAC name is 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
PubChem CID161001331
Molecular FormulaC36H28ClF3N10O3
Molecular Weight741.13 g/mol
Exact Mass740.20
IUPAC Name4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF3N5O2.C14H13N5O/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-3-11(15)5-12/h2-12H,1H3,(H,30,32);2-9H,15H2,1H3
InChIKeyTVXNBZDFENFQBM-UHFFFAOYSA-N
XLogP7.85
TPSA160.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.13
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44528925
N-[2-chloro-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556593
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 141482481
N-[2-chloro-5-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556318
2-chloro-N-(3-methoxyphenyl)-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]benzamide
CID 172442301
2-chloro-5-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 172461747
N-[3-(3-{2-[(3-{[2-(Dimethylamino)ethyl]oxy}phenyl)amino]-4-pyrimidinyl}pyrazolo[1,5-a]pyridin-2-yl)phenyl]-2,6-difluoro-3-methylbenzamide
CID 11621459
N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 11642922
2,5-Difluoro-N-{3-[3-(2-{[3-({2-[methyl(2-propen-1-yl)amino]ethyl}oxy)phenyl]amino}-4-pyrimidinyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl}benzamide
CID 11671800
4-chloro-N-[3-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 23649362
4-chloro-N-[4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 23649363
4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 23649381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 161001331) is 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cn1cc(-c2cc(Oc3cccc(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is TVXNBZDFENFQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2.C14H13N5O/c1-31-11-14(10-29-31)19-9-20(28-12-27-19)33-16-4-2-3-15(8-16)30-21(32)13-5-6-18(23)17(7-13)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-3-11(15)5-12/h2-12H,1H3,(H,30,32);2-9H,15H2,1H3.
What are the key properties of 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 741.13 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 161001331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).