(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

C22H24F3N7O4S3 — CID 168872875

IUPAC(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
SMILESCc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3nccs3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C22H24F3N7O4S3/c1-11-16(12-4-5-27-15(8-12)21(2,3)22(23,24)25)38-18(29-11)30-19(34)32-10-13(9-14(32)17(26)33)31-39(35,36)20-28-6-7-37-20/h4-8,13-14,31H,9-10H2,1-3H3,(H2,26,33)(H,29,30,34)/t13-,14+/m1/s1
InChIKeyLAUXIHNFKOHRPN-KGLIPLIRSA-N
MW603.67 g/mol
LogP3.25
Rot. Bonds7

About (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

(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 (PubChem CID 168872875) has the molecular formula C22H24F3N7O4S3 and a molecular weight of 603.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168872875
Molecular FormulaC22H24F3N7O4S3
Molecular Weight603.67 g/mol
Exact Mass603.10
IUPAC Name(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
SMILESCc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3nccs3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C22H24F3N7O4S3/c1-11-16(12-4-5-27-15(8-12)21(2,3)22(23,24)25)38-18(29-11)30-19(34)32-10-13(9-14(32)17(26)33)31-39(35,36)20-28-6-7-37-20/h4-8,13-14,31H,9-10H2,1-3H3,(H2,26,33)(H,29,30,34)/t13-,14+/m1/s1
InChIKeyLAUXIHNFKOHRPN-KGLIPLIRSA-N
XLogP3.25
TPSA160.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3nccs3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is LAUXIHNFKOHRPN-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H24F3N7O4S3/c1-11-16(12-4-5-27-15(8-12)21(2,3)22(23,24)25)38-18(29-11)30-19(34)32-10-13(9-14(32)17(26)33)31-39(35,36)20-28-6-7-37-20/h4-8,13-14,31H,9-10H2,1-3H3,(H2,26,33)(H,29,30,34)/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.67 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).