tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C24H26F4N4O4 — CID 144826450

IUPACtert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F4N4O4/c1-13(33)17-11-29-18(14-5-6-20(30-9-14)24(26,27)28)7-15(17)10-31-21(34)19-8-16(25)12-32(19)22(35)36-23(2,3)4/h5-7,9,11,16,19H,8,10,12H2,1-4H3,(H,31,34)/t16-,19+/m1/s1
InChIKeyKMDJNKZPJVTJDV-APWZRJJASA-N
MW510.49 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144826450) has the molecular formula C24H26F4N4O4 and a molecular weight of 510.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID144826450
Molecular FormulaC24H26F4N4O4
Molecular Weight510.49 g/mol
Exact Mass510.19
IUPAC Nametert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F4N4O4/c1-13(33)17-11-29-18(14-5-6-20(30-9-14)24(26,27)28)7-15(17)10-31-21(34)19-8-16(25)12-32(19)22(35)36-23(2,3)4/h5-7,9,11,16,19H,8,10,12H2,1-4H3,(H,31,34)/t16-,19+/m1/s1
InChIKeyKMDJNKZPJVTJDV-APWZRJJASA-N
XLogP4.33
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585103
6-(3-Fluorophenyl)-N-[1-(2,2,2-Trifluoroethyl)piperidin-4-Yl]pyridine-3-Carboxamide
CID 24991044
6-Phenyl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]nicotinamide
CID 59743886
N-[2-[(2S)-2-[2-(cyclopropylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 156869962
N-[2-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164611848
tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
CID 164628984
4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxamide
CID 507955
N-[(1s)-2-Amino-1-Phenylethyl]-2-[(4s)-7-(2-Fluoro-4-Pyridinyl)-1-Oxo-1,2,3,4-Tetrahydropyrrolo[1,2-A]pyrazin-4-Yl]acetamide
CID 72696912
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90662791
N-[2-[(2S)-2-[2-[[2-(hexylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164610066
N-[2-[(2S)-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164621193
N-[(1S)-1-benzyl-2-oxo-2-(3-oxopyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
CID 468480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 144826450) is tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is KMDJNKZPJVTJDV-APWZRJJASA-N. The full InChI is InChI=1S/C24H26F4N4O4/c1-13(33)17-11-29-18(14-5-6-20(30-9-14)24(26,27)28)7-15(17)10-31-21(34)19-8-16(25)12-32(19)22(35)36-23(2,3)4/h5-7,9,11,16,19H,8,10,12H2,1-4H3,(H,31,34)/t16-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[5-acetyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).