4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C36H26ClF5N10O3 — CID 158664585

IUPAC4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H14ClF4N5O2.C14H12FN5O/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H,31,33);2-8H,16H2,1H3
InChIKeyIDEMZDNLZZWXDP-UHFFFAOYSA-N
MW777.11 g/mol
LogP8.12
Rot. Bonds8

About 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158664585) has the molecular formula C36H26ClF5N10O3 and a molecular weight of 777.11 g/mol. Its IUPAC name is 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
PubChem CID158664585
Molecular FormulaC36H26ClF5N10O3
Molecular Weight777.11 g/mol
Exact Mass776.18
IUPAC Name4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C22H14ClF4N5O2.C14H12FN5O/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H,31,33);2-8H,16H2,1H3
InChIKeyIDEMZDNLZZWXDP-UHFFFAOYSA-N
XLogP8.12
TPSA160.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 58.12
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-[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
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 16214878
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-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 158664585) is 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is IDEMZDNLZZWXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O2.C14H12FN5O/c1-32-10-13(9-30-32)18-8-20(29-11-28-18)34-14-3-5-17(24)19(7-14)31-21(33)12-2-4-16(23)15(6-12)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H,31,33);2-8H,16H2,1H3.
What are the key properties of 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 777.11 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158664585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).