(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid

C28H37F3N4O6 — CID 139443399

IUPAC(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccnn1C(C)C
InChIInChI=1S/C28H37F3N4O6/c1-15(2)35-18(9-10-33-35)21-23(41-14-16-12-17(28(29,30)31)13-32-24(16)39-6)20(27(3,4)5)22(26(37)38)34(21)25(36)19-8-7-11-40-19/h9-10,12-13,15,19-23H,7-8,11,14H2,1-6H3,(H,37,38)/t19-,20+,21-,22-,23-/m0/s1
InChIKeyISEJEPNRNRKERC-SPHOGXRMSA-N
MW582.62 g/mol
LogP4.65
Rot. Bonds8

About (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 139443399) has the molecular formula C28H37F3N4O6 and a molecular weight of 582.62 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID139443399
Molecular FormulaC28H37F3N4O6
Molecular Weight582.62 g/mol
Exact Mass582.27
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccnn1C(C)C
InChIInChI=1S/C28H37F3N4O6/c1-15(2)35-18(9-10-33-35)21-23(41-14-16-12-17(28(29,30)31)13-32-24(16)39-6)20(27(3,4)5)22(26(37)38)34(21)25(36)19-8-7-11-40-19/h9-10,12-13,15,19-23H,7-8,11,14H2,1-6H3,(H,37,38)/t19-,20+,21-,22-,23-/m0/s1
InChIKeyISEJEPNRNRKERC-SPHOGXRMSA-N
XLogP4.65
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid (CID 139443399) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccnn1C(C)C.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ISEJEPNRNRKERC-SPHOGXRMSA-N. The full InChI is InChI=1S/C28H37F3N4O6/c1-15(2)35-18(9-10-33-35)21-23(41-14-16-12-17(28(29,30)31)13-32-24(16)39-6)20(27(3,4)5)22(26(37)38)34(21)25(36)19-8-7-11-40-19/h9-10,12-13,15,19-23H,7-8,11,14H2,1-6H3,(H,37,38)/t19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 582.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139443399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).