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

C23H26F3N5O5 — CID 118019928

IUPACtert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(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/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/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34)/t16-,18+/m1/s1
InChIKeyKLHDLUXVFDDQLQ-AEFFLSMTSA-N
MW509.49 g/mol
LogP2.25
Rot. Bonds5

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

tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 118019928) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 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.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID118019928
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Nametert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(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/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/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34)/t16-,18+/m1/s1
InChIKeyKLHDLUXVFDDQLQ-AEFFLSMTSA-N
XLogP2.25
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate (CID 118019928) is tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate.
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?
The canonical SMILES for tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate is 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?
The InChIKey is KLHDLUXVFDDQLQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H26F3N5O5/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/h4-5,8-9,11,16,18,32H,6-7,10H2,1-3H3,(H2,27,33)(H,30,34)/t16-,18+/m1/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,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 118019928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).