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

C23H25F4N5O4 — CID 123515013

IUPACtert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(35)32-11-13(24)6-17(32)20(34)31-9-14-7-15(16(10-29-14)19(28)33)12-4-5-18(30-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H2,28,33)(H,31,34)
InChIKeyNYUMGFZLUDHXJR-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.22
Rot. Bonds5

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

tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123515013) has the molecular formula C23H25F4N5O4 and a molecular weight of 511.48 g/mol. Its IUPAC name is tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID123515013
Molecular FormulaC23H25F4N5O4
Molecular Weight511.48 g/mol
Exact Mass511.18
IUPAC Nametert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(35)32-11-13(24)6-17(32)20(34)31-9-14-7-15(16(10-29-14)19(28)33)12-4-5-18(30-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H2,28,33)(H,31,34)
InChIKeyNYUMGFZLUDHXJR-UHFFFAOYSA-N
XLogP3.22
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-oxo-2-[(2S)-2-[2-oxo-2-(pentylamino)acetyl]pyrrolidin-1-yl]ethyl]quinoline-4-carboxamide
CID 164611848
5-[[(3R)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]amino]-N-methylpyridine-2-carboxamide
CID 168177312
5-[[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]amino]-N-methylpyridine-2-carboxamide
CID 168177329
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-cyclopropyl-3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 154699462
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
N-[2-(4-Fluoro-benzoylamino)-ethyl]-6-methyl-nicotinamide
CID 6498619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 123515013) is tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1.
What is the InChIKey of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is NYUMGFZLUDHXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(35)32-11-13(24)6-17(32)20(34)31-9-14-7-15(16(10-29-14)19(28)33)12-4-5-18(30-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H2,28,33)(H,31,34).
What are the key properties of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123515013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).