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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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).