3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

C25H26F3N5O3 — CID 57388936

IUPAC3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H26F3N5O3/c1-15(2)11-20(33-21-8-5-17(12-30-21)24(36)29-10-9-22(34)35)18-13-31-23(32-14-18)16-3-6-19(7-4-16)25(26,27)28/h3-8,12-15,20H,9-11H2,1-2H3,(H,29,36)(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyDROAORWMIULFBS-FQEVSTJZSA-N
MW501.51 g/mol
LogP4.96
Rot. Bonds10

About 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 57388936) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID57388936
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H26F3N5O3/c1-15(2)11-20(33-21-8-5-17(12-30-21)24(36)29-10-9-22(34)35)18-13-31-23(32-14-18)16-3-6-19(7-4-16)25(26,27)28/h3-8,12-15,20H,9-11H2,1-2H3,(H,29,36)(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyDROAORWMIULFBS-FQEVSTJZSA-N
XLogP4.96
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 57388936) is 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is DROAORWMIULFBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15(2)11-20(33-21-8-5-17(12-30-21)24(36)29-10-9-22(34)35)18-13-31-23(32-14-18)16-3-6-19(7-4-16)25(26,27)28/h3-8,12-15,20H,9-11H2,1-2H3,(H,29,36)(H,30,33)(H,34,35)/t20-/m0/s1.
What are the key properties of 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(1S)-3-methyl-1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57388936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).