3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid

C24H24F3N5O4 — CID 57389021

IUPAC3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCCCC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N5O4/c1-2-3-19(32-20-9-6-16(12-29-20)23(35)28-11-10-21(33)34)17-13-30-22(31-14-17)15-4-7-18(8-5-15)36-24(25,26)27/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,28,35)(H,29,32)(H,33,34)
InChIKeyLBYYLOWZSBLNAU-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.59
Rot. Bonds11

About 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 57389021) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID57389021
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCCCC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C24H24F3N5O4/c1-2-3-19(32-20-9-6-16(12-29-20)23(35)28-11-10-21(33)34)17-13-30-22(31-14-17)15-4-7-18(8-5-15)36-24(25,26)27/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,28,35)(H,29,32)(H,33,34)
InChIKeyLBYYLOWZSBLNAU-UHFFFAOYSA-N
XLogP4.59
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid (CID 57389021) is 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid is CCCC(Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is LBYYLOWZSBLNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-2-3-19(32-20-9-6-16(12-29-20)23(35)28-11-10-21(33)34)17-13-30-22(31-14-17)15-4-7-18(8-5-15)36-24(25,26)27/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,28,35)(H,29,32)(H,33,34).
What are the key properties of 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 503.48 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]butylamino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57389021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).