4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide

C23H18ClF4N7O — CID 25263739

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H18ClF4N7O/c1-11-7-19(35-34-11)32-20-16(24)10-30-22(33-20)31-18-9-15(23(26,27)28)14(8-17(18)25)12-3-5-13(6-4-12)21(36)29-2/h3-10H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeySDUKEOQIFCYPBB-UHFFFAOYSA-N
MW519.89 g/mol
LogP5.83
Rot. Bonds6

About 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide (PubChem CID 25263739) has the molecular formula C23H18ClF4N7O and a molecular weight of 519.89 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide
PubChem CID25263739
Molecular FormulaC23H18ClF4N7O
Molecular Weight519.89 g/mol
Exact Mass519.12
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H18ClF4N7O/c1-11-7-19(35-34-11)32-20-16(24)10-30-22(33-20)31-18-9-15(23(26,27)28)14(8-17(18)25)12-3-5-13(6-4-12)21(36)29-2/h3-10H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeySDUKEOQIFCYPBB-UHFFFAOYSA-N
XLogP5.83
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.89
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide (CID 25263739) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide?
The InChIKey is SDUKEOQIFCYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O/c1-11-7-19(35-34-11)32-20-16(24)10-30-22(33-20)31-18-9-15(23(26,27)28)14(8-17(18)25)12-3-5-13(6-4-12)21(36)29-2/h3-10H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35).
What are the key properties of 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide has a molecular weight of 519.89 g/mol, XLogP of 5.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(trifluoromethyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 25263739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).