(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

C19H21F4N5OS2 — CID 176912097

IUPAC(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
SMILESCc1nc(NC(=O)N2C[C@H](F)C[C@H]2C(N)=S)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C19H21F4N5OS2/c1-9-14(10-4-5-25-13(6-10)18(2,3)19(21,22)23)31-16(26-9)27-17(29)28-8-11(20)7-12(28)15(24)30/h4-6,11-12H,7-8H2,1-3H3,(H2,24,30)(H,26,27,29)/t11-,12+/m1/s1
InChIKeyLNUSTFKSEFLEMS-NEPJUHHUSA-N
MW475.54 g/mol
LogP4.58
Rot. Bonds4

About (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

(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 (PubChem CID 176912097) has the molecular formula C19H21F4N5OS2 and a molecular weight of 475.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176912097
Molecular FormulaC19H21F4N5OS2
Molecular Weight475.54 g/mol
Exact Mass475.11
IUPAC Name(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
SMILESCc1nc(NC(=O)N2C[C@H](F)C[C@H]2C(N)=S)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C19H21F4N5OS2/c1-9-14(10-4-5-25-13(6-10)18(2,3)19(21,22)23)31-16(26-9)27-17(29)28-8-11(20)7-12(28)15(24)30/h4-6,11-12H,7-8H2,1-3H3,(H2,24,30)(H,26,27,29)/t11-,12+/m1/s1
InChIKeyLNUSTFKSEFLEMS-NEPJUHHUSA-N
XLogP4.58
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NC(=O)N2C[C@H](F)C[C@H]2C(N)=S)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is LNUSTFKSEFLEMS-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H21F4N5OS2/c1-9-14(10-4-5-25-13(6-10)18(2,3)19(21,22)23)31-16(26-9)27-17(29)28-8-11(20)7-12(28)15(24)30/h4-6,11-12H,7-8H2,1-3H3,(H2,24,30)(H,26,27,29)/t11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.54 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176912097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).