tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C40H38Cl2F8N8O4 — CID 123272172

IUPACtert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2cnc(C(F)(F)F)c(CN3CC(F)CC3C(=O)NCc3cc(-c4ccc(C(F)(F)F)nc4)c(Cl)cn3)c2)c(Cl)cn1
InChIInChI=1S/C40H38Cl2F8N8O4/c1-38(2,3)62-37(61)58-19-24(44)8-32(58)36(60)56-14-26-10-28(30(42)16-52-26)21-6-22(34(54-12-21)40(48,49)50)17-57-18-23(43)7-31(57)35(59)55-13-25-9-27(29(41)15-51-25)20-4-5-33(53-11-20)39(45,46)47/h4-6,9-12,15-16,23-24,31-32H,7-8,13-14,17-19H2,1-3H3,(H,55,59)(H,56,60)
InChIKeyLKFHGMSMDQHGNW-UHFFFAOYSA-N
MW917.69 g/mol
LogP8.14
Rot. Bonds10

About tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 123272172) has the molecular formula C40H38Cl2F8N8O4 and a molecular weight of 917.69 g/mol. Its IUPAC name is tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID123272172
Molecular FormulaC40H38Cl2F8N8O4
Molecular Weight917.69 g/mol
Exact Mass916.23
IUPAC Nametert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2cnc(C(F)(F)F)c(CN3CC(F)CC3C(=O)NCc3cc(-c4ccc(C(F)(F)F)nc4)c(Cl)cn3)c2)c(Cl)cn1
InChIInChI=1S/C40H38Cl2F8N8O4/c1-38(2,3)62-37(61)58-19-24(44)8-32(58)36(60)56-14-26-10-28(30(42)16-52-26)21-6-22(34(54-12-21)40(48,49)50)17-57-18-23(43)7-31(57)35(59)55-13-25-9-27(29(41)15-51-25)20-4-5-33(53-11-20)39(45,46)47/h4-6,9-12,15-16,23-24,31-32H,7-8,13-14,17-19H2,1-3H3,(H,55,59)(H,56,60)
InChIKeyLKFHGMSMDQHGNW-UHFFFAOYSA-N
XLogP8.14
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.69
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S,4R)-N-((6-chloro-6'-(trifluoromethyl)-[2,3'-bipyridin]-4-yl)methyl)-4-fluoropyrrolidine-2-carboxamide hydrochloride
CID 118008033
2-[[5-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008054
(2R,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008055
Tert-butyl 2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008189
(2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008260
tert-butyl (2S,4R)-2-[([5-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
tert-butyl (2S,4R)-2-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019869
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019875
Tert-butyl 2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 122439635
(2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439704
1-O-tert-butyl 2-O-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methyl] 4-fluoropyrrolidine-1,2-dicarboxylate
CID 124036740
N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 140733562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 123272172) is tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1cc(-c2cnc(C(F)(F)F)c(CN3CC(F)CC3C(=O)NCc3cc(-c4ccc(C(F)(F)F)nc4)c(Cl)cn3)c2)c(Cl)cn1.
What is the InChIKey of tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is LKFHGMSMDQHGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2F8N8O4/c1-38(2,3)62-37(61)58-19-24(44)8-32(58)36(60)56-14-26-10-28(30(42)16-52-26)21-6-22(34(54-12-21)40(48,49)50)17-57-18-23(43)7-31(57)35(59)55-13-25-9-27(29(41)15-51-25)20-4-5-33(53-11-20)39(45,46)47/h4-6,9-12,15-16,23-24,31-32H,7-8,13-14,17-19H2,1-3H3,(H,55,59)(H,56,60).
What are the key properties of tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 917.69 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-chloro-4-[5-[[2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123272172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).