5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

C24H25F5N4O5 — CID 122514858

IUPAC5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H25F5N4O5/c1-11-15(25)7-18(33(11)22(37)38-23(2,3)4)20(34)32-8-12-6-17(30-10-16(12)26)13-5-14(21(35)36)19(31-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,32,34)(H,35,36)/t11-,15+,18-/m0/s1
InChIKeyRUMRKQGEQOSOPE-POHZPAGDSA-N
MW544.48 g/mol
LogP4.35
Rot. Bonds5

About 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid

5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 122514858) has the molecular formula C24H25F5N4O5 and a molecular weight of 544.48 g/mol. Its IUPAC name is 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID122514858
Molecular FormulaC24H25F5N4O5
Molecular Weight544.48 g/mol
Exact Mass544.17
IUPAC Name5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H25F5N4O5/c1-11-15(25)7-18(33(11)22(37)38-23(2,3)4)20(34)32-8-12-6-17(30-10-16(12)26)13-5-14(21(35)36)19(31-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,32,34)(H,35,36)/t11-,15+,18-/m0/s1
InChIKeyRUMRKQGEQOSOPE-POHZPAGDSA-N
XLogP4.35
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]pyridine-3-carboxylic acid
CID 132055344
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396999
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 145969294
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzamide
CID 145970182
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
US10633379, Example 89
CID 132010731
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
methyl 6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
CID 118282431
6-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)pyridine-3-carboxylic acid
CID 86730349

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 122514858) is 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is RUMRKQGEQOSOPE-POHZPAGDSA-N. The full InChI is InChI=1S/C24H25F5N4O5/c1-11-15(25)7-18(33(11)22(37)38-23(2,3)4)20(34)32-8-12-6-17(30-10-16(12)26)13-5-14(21(35)36)19(31-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,32,34)(H,35,36)/t11-,15+,18-/m0/s1.
What are the key properties of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 544.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 122514858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).