3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid

C24H28F3N5O2 — CID 151485273

IUPAC3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid
SMILESCCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(CNCCC(=O)O)cc1C
InChIInChI=1S/C24H28F3N5O2/c1-3-4-21(20-7-5-17(11-16(20)2)12-28-10-9-23(33)34)31-19-6-8-22(29-14-19)32-15-18(13-30-32)24(25,26)27/h5-8,11,13-15,21,28,31H,3-4,9-10,12H2,1-2H3,(H,33,34)
InChIKeyPNHXBHCAEPIVDP-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.11
Rot. Bonds11

About 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid

3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid (PubChem CID 151485273) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid
PubChem CID151485273
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid
SMILESCCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(CNCCC(=O)O)cc1C
InChIInChI=1S/C24H28F3N5O2/c1-3-4-21(20-7-5-17(11-16(20)2)12-28-10-9-23(33)34)31-19-6-8-22(29-14-19)32-15-18(13-30-32)24(25,26)27/h5-8,11,13-15,21,28,31H,3-4,9-10,12H2,1-2H3,(H,33,34)
InChIKeyPNHXBHCAEPIVDP-UHFFFAOYSA-N
XLogP5.11
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-(1-(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)butyl)benzamido)propanoic acid
CID 60152349
3-[[4-[1-[[6-[4-(Trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152477
3-[[4-[1-[[5-[4-(Trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]butyl]benzoyl]amino]propanoic acid
CID 71614312
3-[[4-[(3,3-Dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 59052884
(+/-)-3-(4-(1-(6-(4-phenyl-1H-pyrazol-1-yl)pyridine-3-ylamino)butyl)benzamido)propanoic acid
CID 60151513
3-(4-(cyclohexyl(6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine-3-ylamino)methyl)benzamido)propanoic acid
CID 60152084
3-[[4-[3-Methyl-1-[[5-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152216
3-[[4-[Cyclobutyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 60152217
3-[[4-[2-Cyclopropyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]ethyl]benzoyl]amino]propanoic acid
CID 60152218
3-(3-fluoro-4-(1-(6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-ylamino)butyl)benzamido)propanoic acid
CID 60152220
(+/-)-3-(N-methyl-4-(1-(6-(4-phenyl-1H-pyrazol-1-yl)pyridin-3-ylamino)butyl)benzamido)propanoic acid
CID 68156477
3-[[6-[[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 68156488

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid (CID 151485273) is 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid is CCCC(Nc1ccc(-n2cc(C(F)(F)F)cn2)nc1)c1ccc(CNCCC(=O)O)cc1C.
What is the InChIKey of 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid?
The InChIKey is PNHXBHCAEPIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-3-4-21(20-7-5-17(11-16(20)2)12-28-10-9-23(33)34)31-19-6-8-22(29-14-19)32-15-18(13-30-32)24(25,26)27/h5-8,11,13-15,21,28,31H,3-4,9-10,12H2,1-2H3,(H,33,34).
What are the key properties of 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid?
3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid has a molecular weight of 475.52 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-[1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 151485273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).