tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

C24H27F4N5O4 — CID 145136299

IUPACtert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35)/t12-,18-/m0/s1
InChIKeyAUKWIIQWSXQPTP-SGTLLEGYSA-N
MW525.50 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 145136299) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID145136299
Molecular FormulaC24H27F4N5O4
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Nametert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35)/t12-,18-/m0/s1
InChIKeyAUKWIIQWSXQPTP-SGTLLEGYSA-N
XLogP3.80
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
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-[(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
N-[2-(4-Fluoro-benzoylamino)-ethyl]-6-methyl-nicotinamide
CID 6498619
N-(3,4-difluorophenyl)-1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinamine
CID 24791780
2-methyl-N-(4-(trifluoromethyl)phenyl)-6-(3-(trifluoromethyl)pyridin-2-yl)nicotinamide
CID 10387678
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
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)picolinamide
CID 45268222
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)nicotinamide
CID 45269961
4-(3-Carbamoyl-5-pyridin-4-yl-1h-pyrrol-2-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 49788629
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(1-phenylethyl)piperidin-4-yl)picolinamide
CID 56652713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 145136299) is tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is AUKWIIQWSXQPTP-SGTLLEGYSA-N. The full InChI is InChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35)/t12-,18-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 145136299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).