tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate

C23H26F3N5O5 — CID 123248085

IUPACtert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34)
InChIKeyKLHDLUXVFDDQLQ-UHFFFAOYSA-N
MW509.49 g/mol
LogP2.25
Rot. Bonds5

About tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 123248085) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID123248085
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Nametert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34)
InChIKeyKLHDLUXVFDDQLQ-UHFFFAOYSA-N
XLogP2.25
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-5-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)nicotinamide
CID 11643019
N-{(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-6-(morpholine-4-carbonyl)-nicotinamide
CID 22881851
{1-[1-[1-(2,2-Difluoro-1-hydroxy-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-ethyl)-3-methyl-butylcarbamoyl]-2-(2H-imidazol-2-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662794
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-2,2-difluoro-3-hydroxy-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90662801
methyl (2S)-3-hydroxy-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]propanoate
CID 164620770
US10117858, Example 15
CID 58442337
3-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]propyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 71696453
2-methyl-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89944217
tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 118282375
Racemic-(4-(aminomethyl)pyridin-2-yl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122533904
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164622482
(7S)-N-[[1-(2-hydroxypropanoyl)piperidin-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate (CID 123248085) is tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.
What is the InChIKey of tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KLHDLUXVFDDQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34).
What are the key properties of tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 123248085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).