tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane

C48H58F6N10O9 — CID 144826132

IUPACtert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C23H26F3N5O5.C23H26F3N5O4.C2H6/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26;1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-16(28-12-15(14)19(27)32)13-6-7-18(29-10-13)23(24,25)26;1-2/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34);6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t16-,18+;17-;/m10./s1
InChIKeyAMXTUJVLNRWEFV-RGPAVILTSA-N
MW1033.04 g/mol
LogP6.55
Rot. Bonds10

About tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane

tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 144826132) has the molecular formula C48H58F6N10O9 and a molecular weight of 1033.04 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
PubChem CID144826132
Molecular FormulaC48H58F6N10O9
Molecular Weight1033.04 g/mol
Exact Mass1032.43
IUPAC Nametert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O
InChIInChI=1S/C23H26F3N5O5.C23H26F3N5O4.C2H6/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26;1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-16(28-12-15(14)19(27)32)13-6-7-18(29-10-13)23(24,25)26;1-2/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34);6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t16-,18+;17-;/m10./s1
InChIKeyAMXTUJVLNRWEFV-RGPAVILTSA-N
XLogP6.55
TPSA275.25 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.04
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane with MolForge

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Related Compounds

6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[5-[[5-[2-(4-methoxypiperidin-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155548169
2-[[5-Carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
CID 118008221
2-[[5-Carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
CID 118008792
(2R,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
CID 118008794
tert-butyl (2S,4R)-2-[([5-carbamoyl-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019868
tert-butyl (2S,4R)-2-[([5-carbamoyl-2-[6-(trifluoromethyl)pyridin-3-yl]pyridin-4-yl]methyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019874
tert-butyl (2S,3R)-2-[([5-carbamoyl-2-[6-(trifluoromethyl)pyridin-3-yl]pyridin-4-yl]methyl)carbamoyl]-3-hydroxypyrrolidine-1-carboxylate
CID 118019928
tert-butyl (2R,3S)-2-[([5-carbamoyl-2-[6-(trifluoromethyl)pyridin-3-yl]pyridin-4-yl]methyl)carbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 118020039
(2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylic acid
CID 122439703
Tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 123242371
Tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
CID 123248085
Tert-butyl 2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 123370202

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (CID 144826132) is tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(N)=O.
What is the InChIKey of tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is AMXTUJVLNRWEFV-RGPAVILTSA-N. The full InChI is InChI=1S/C23H26F3N5O5.C23H26F3N5O4.C2H6/c1-22(2,3)36-21(35)31-7-6-16(32)18(31)20(34)30-10-13-8-15(28-11-14(13)19(27)33)12-4-5-17(29-9-12)23(24,25)26;1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-16(28-12-15(14)19(27)32)13-6-7-18(29-10-13)23(24,25)26;1-2/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34);6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t16-,18+;17-;/m10./s1.
What are the key properties of tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 1033.04 g/mol, XLogP of 6.55, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144826132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).