N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide

C23H20F4N6O2 — CID 118233927

IUPACN-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCN(c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1)c1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C23H20F4N6O2/c1-33(20-11-19(28-12-29-20)32-21(34)13-5-6-13)16-7-8-18(17(24)10-16)31-22(35)30-15-4-2-3-14(9-15)23(25,26)27/h2-4,7-13H,5-6H2,1H3,(H2,30,31,35)(H,28,29,32,34)
InChIKeyOEJOYZYWUBQLLQ-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.39
Rot. Bonds6

About N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233927) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233927
Molecular FormulaC23H20F4N6O2
Molecular Weight488.45 g/mol
Exact Mass488.16
IUPAC NameN-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCN(c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1)c1cc(NC(=O)C2CC2)ncn1
InChIInChI=1S/C23H20F4N6O2/c1-33(20-11-19(28-12-29-20)32-21(34)13-5-6-13)16-7-8-18(17(24)10-16)31-22(35)30-15-4-2-3-14(9-15)23(25,26)27/h2-4,7-13H,5-6H2,1H3,(H2,30,31,35)(H,28,29,32,34)
InChIKeyOEJOYZYWUBQLLQ-UHFFFAOYSA-N
XLogP5.39
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233927) is N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide is CN(c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(F)c1)c1cc(NC(=O)C2CC2)ncn1.
What is the InChIKey of N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is OEJOYZYWUBQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c1-33(20-11-19(28-12-29-20)32-21(34)13-5-6-13)16-7-8-18(17(24)10-16)31-22(35)30-15-4-2-3-14(9-15)23(25,26)27/h2-4,7-13H,5-6H2,1H3,(H2,30,31,35)(H,28,29,32,34).
What are the key properties of N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 488.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-fluoro-N-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).