(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

C33H38F5N3O3 — CID 139314075

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12
InChIInChI=1S/C33H38F5N3O3/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43)/t22-,27+/m1/s1
InChIKeyCQQMXAFIFJZKEY-AMGIVPHBSA-N
MW619.68 g/mol
LogP7.86
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 139314075) has the molecular formula C33H38F5N3O3 and a molecular weight of 619.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID139314075
Molecular FormulaC33H38F5N3O3
Molecular Weight619.68 g/mol
Exact Mass619.28
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12
InChIInChI=1S/C33H38F5N3O3/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43)/t22-,27+/m1/s1
InChIKeyCQQMXAFIFJZKEY-AMGIVPHBSA-N
XLogP7.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane
CID 161105099
[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]peroxy-methylphosphinic acid
CID 137479769
1-[2-[3-acetyl-5-(1,2-oxazol-3-ylcarbamoylamino)indol-1-yl]ethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123522971
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 126642866
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-4-fluoro-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide;1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridin-3-ylindazole-3-carboxamide
CID 160534892
1-[2-[3-acetyl-5-(3,3,3-trifluoropropanoylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123489032
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123785533
tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
CID 165377795
4-[[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-pyrimidin-5-ylamino]-2,2-dimethylbutanoic acid
CID 118322572
(4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 145080379
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (CID 139314075) is (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(C3CC(C)(C)C(C)(C)C3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CQQMXAFIFJZKEY-AMGIVPHBSA-N. The full InChI is InChI=1S/C33H38F5N3O3/c1-19(42)24-18-41(26-10-9-20(13-23(24)26)21-15-31(2,3)32(4,5)16-21)12-11-40-17-22(34)14-27(40)30(43)39-25-7-6-8-28(29(25)35)44-33(36,37)38/h6-10,13,18,21-22,27H,11-12,14-17H2,1-5H3,(H,39,43)/t22-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139314075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).