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

C26H27F3N4O3 — CID 67981277

IUPAC3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H27F3N4O3/c1-16(2)13-22(33-23-10-7-19(14-32-23)25(36)30-12-11-24(34)35)18-5-3-17(4-6-18)21-9-8-20(15-31-21)26(27,28)29/h3-10,14-16,22H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyMSWXTYSARYGQHP-QFIPXVFZSA-N
MW500.52 g/mol
LogP5.57
Rot. Bonds10

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

3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 67981277) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID67981277
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILESCC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H27F3N4O3/c1-16(2)13-22(33-23-10-7-19(14-32-23)25(36)30-12-11-24(34)35)18-5-3-17(4-6-18)21-9-8-20(15-31-21)26(27,28)29/h3-10,14-16,22H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t22-/m0/s1
InChIKeyMSWXTYSARYGQHP-QFIPXVFZSA-N
XLogP5.57
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
3-[(6-{(S)-3-methyl-1-[2-(4-trifluoromethyl-phenyl)-pyrimidin-5-yl]-butylamino}-pyridine-3-carbonyl)-amino]-propionic acid
CID 57388936
PF-06372222
CID 68178630
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
6-{[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino}pyrido[4,3-c]-1,6-naphthyridin-1(2H)-one
CID 25096016
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
6-[[(R)-cyclopropyl(pyridin-2-yl)methyl]amino]-5-fluoro-N-hydroxypyridine-3-carboxamide
CID 156213610
N-phenyl-2-[(2-phenylethyl)amino]nicotinamide
CID 714469
6-(4-benzylpiperidin-1-yl)-N-cyclopropylpyridine-3-carboxamide
CID 44527525
Nevirapin 2,4-Disubstituted deriv. 12a
CID 464562
N-(6-methylpyridin-2-yl)-6-phenylnicotinamide
CID 44157178

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 67981277) is 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is MSWXTYSARYGQHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-16(2)13-22(33-23-10-7-19(14-32-23)25(36)30-12-11-24(34)35)18-5-3-17(4-6-18)21-9-8-20(15-31-21)26(27,28)29/h3-10,14-16,22H,11-13H2,1-2H3,(H,30,36)(H,32,33)(H,34,35)/t22-/m0/s1.
What are the key properties of 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid?
3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(1S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).