6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

C23H25F3N4O5 — CID 123969549

IUPAC6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H25F3N4O5/c1-22(2,3)35-21(34)30-8-4-5-17(30)19(31)29-11-14-9-15(16(12-27-14)20(32)33)13-6-7-18(28-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyZVGVEQPUJGGHKM-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.88
Rot. Bonds5

About 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 123969549) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID123969549
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H25F3N4O5/c1-22(2,3)35-21(34)30-8-4-5-17(30)19(31)29-11-14-9-15(16(12-27-14)20(32)33)13-6-7-18(28-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyZVGVEQPUJGGHKM-UHFFFAOYSA-N
XLogP3.88
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-({1-[4-Hydroxy-4-(6-methyl-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241826
N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57395218
(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
2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyridin-2-yl]pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 76317452
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

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (CID 123969549) is 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1.
What is the InChIKey of 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is ZVGVEQPUJGGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-22(2,3)35-21(34)30-8-4-5-17(30)19(31)29-11-14-9-15(16(12-27-14)20(32)33)13-6-7-18(28-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123969549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).