(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C26H26F5N5O3S — CID 168872918

IUPAC(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](OCc3cccc(F)c3F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C26H26F5N5O3S/c1-13-21(14-7-8-33-19(9-14)25(2,3)26(29,30)31)40-23(34-13)35-24(38)36-11-16(10-18(36)22(32)37)39-12-15-5-4-6-17(27)20(15)28/h4-9,16,18H,10-12H2,1-3H3,(H2,32,37)(H,34,35,38)/t16-,18+/m1/s1
InChIKeyLDBGPZRTSXUJBS-AEFFLSMTSA-N
MW583.58 g/mol
LogP5.31
Rot. Bonds7

About (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 168872918) has the molecular formula C26H26F5N5O3S and a molecular weight of 583.58 g/mol. Its IUPAC name is (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID168872918
Molecular FormulaC26H26F5N5O3S
Molecular Weight583.58 g/mol
Exact Mass583.17
IUPAC Name(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2C[C@H](OCc3cccc(F)c3F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C26H26F5N5O3S/c1-13-21(14-7-8-33-19(9-14)25(2,3)26(29,30)31)40-23(34-13)35-24(38)36-11-16(10-18(36)22(32)37)39-12-15-5-4-6-17(27)20(15)28/h4-9,16,18H,10-12H2,1-3H3,(H2,32,37)(H,34,35,38)/t16-,18+/m1/s1
InChIKeyLDBGPZRTSXUJBS-AEFFLSMTSA-N
XLogP5.31
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[(2-fluorophenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872901
(2S,4R)-4-benzamido-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872870
(2S,4R)-2-carbamothioyl-4-fluoro-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 176912097
(2S,4R)-4-[(3-methoxyphenyl)sulfonylamino]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 168872925
2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 171535071
(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(1,3-thiazol-2-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 168872875
(2S,4R)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]-4-(quinolin-3-ylsulfonylamino)pyrrolidine-1,2-dicarboxamide
CID 168872909
3,3-dimethyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 75306311
1-N-[4-methyl-5-[2-(1,1,1,2-tetrafluoropropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 146697209
2-formyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 163812256
2-methyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 74836055
(2S)-1-[2-[4-(trideuteriomethyl)-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 158451190

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 168872918) is (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2C[C@H](OCc3cccc(F)c3F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is LDBGPZRTSXUJBS-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H26F5N5O3S/c1-13-21(14-7-8-33-19(9-14)25(2,3)26(29,30)31)40-23(34-13)35-24(38)36-11-16(10-18(36)22(32)37)39-12-15-5-4-6-17(27)20(15)28/h4-9,16,18H,10-12H2,1-3H3,(H2,32,37)(H,34,35,38)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
(2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 583.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,3-difluorophenyl)methoxy]-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 168872918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).