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

C23H20ClF2N7O — CID 70835711

IUPAC4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2CF)cc1
InChIInChI=1S/C23H20ClF2N7O/c1-12-7-20(33-32-12)30-21-17(24)11-28-23(31-21)29-19-8-15(10-25)16(9-18(19)26)13-3-5-14(6-4-13)22(34)27-2/h3-9,11H,10H2,1-2H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyJIBWAIHANFCAQA-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.28
Rot. Bonds7

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

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide (PubChem CID 70835711) has the molecular formula C23H20ClF2N7O and a molecular weight of 483.91 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-(fluoromethyl)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-(fluoromethyl)phenyl]-N-methylbenzamide
PubChem CID70835711
Molecular FormulaC23H20ClF2N7O
Molecular Weight483.91 g/mol
Exact Mass483.14
IUPAC Name4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2CF)cc1
InChIInChI=1S/C23H20ClF2N7O/c1-12-7-20(33-32-12)30-21-17(24)11-28-23(31-21)29-19-8-15(10-25)16(9-18(19)26)13-3-5-14(6-4-13)22(34)27-2/h3-9,11H,10H2,1-2H3,(H,27,34)(H3,28,29,30,31,32,33)
InChIKeyJIBWAIHANFCAQA-UHFFFAOYSA-N
XLogP5.28
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
B-Raf IN 1
CID 24884503
(3s)-3-({5-Chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-n,n-dimethylpropanamide
CID 24949093
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 46879460
N-(3-(3-(4-(dimethylamino)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879960
N-(3-(3-(2-(2-(dimethylamino)ethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880020
N-(3-(3-(4-(2-(dimethylamino)ethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880077
N-(3-(3-(2-((dimethylamino)methyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880078
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880225
3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137644558

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-(fluoromethyl)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-(fluoromethyl)phenyl]-N-methylbenzamide (CID 70835711) is 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2CF)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-(fluoromethyl)phenyl]-N-methylbenzamide?
The InChIKey is JIBWAIHANFCAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7O/c1-12-7-20(33-32-12)30-21-17(24)11-28-23(31-21)29-19-8-15(10-25)16(9-18(19)26)13-3-5-14(6-4-13)22(34)27-2/h3-9,11H,10H2,1-2H3,(H,27,34)(H3,28,29,30,31,32,33).
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-(fluoromethyl)phenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide has a molecular weight of 483.91 g/mol, XLogP of 5.28, 7 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-(fluoromethyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 70835711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).