(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C23H26F3N7O3S — CID 58795898

IUPAC(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)CN3CCCC3C(F)(F)F)n2)c(=O)n1CC
InChIInChI=1S/C23H26F3N7O3S/c1-3-28-20(35)14(11-27)22-33(4-2)21(36)15(37-22)12-29-17-8-5-9-18(30-17)31-19(34)13-32-10-6-7-16(32)23(24,25)26/h5,8-9,12,16H,3-4,6-7,10,13H2,1-2H3,(H,28,35)(H2,29,30,31,34)/b15-12+,22-14-
InChIKeyKRNVJGDTRVFAJB-OYLWVDEISA-N
MW537.57 g/mol
LogP0.95
Rot. Bonds8

About (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58795898) has the molecular formula C23H26F3N7O3S and a molecular weight of 537.57 g/mol. Its IUPAC name is (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID58795898
Molecular FormulaC23H26F3N7O3S
Molecular Weight537.57 g/mol
Exact Mass537.18
IUPAC Name(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)CN3CCCC3C(F)(F)F)n2)c(=O)n1CC
InChIInChI=1S/C23H26F3N7O3S/c1-3-28-20(35)14(11-27)22-33(4-2)21(36)15(37-22)12-29-17-8-5-9-18(30-17)31-19(34)13-32-10-6-7-16(32)23(24,25)26/h5,8-9,12,16H,3-4,6-7,10,13H2,1-2H3,(H,28,35)(H2,29,30,31,34)/b15-12+,22-14-
InChIKeyKRNVJGDTRVFAJB-OYLWVDEISA-N
XLogP0.95
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 58795898) is (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)CN3CCCC3C(F)(F)F)n2)c(=O)n1CC.
What is the InChIKey of (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is KRNVJGDTRVFAJB-OYLWVDEISA-N. The full InChI is InChI=1S/C23H26F3N7O3S/c1-3-28-20(35)14(11-27)22-33(4-2)21(36)15(37-22)12-29-17-8-5-9-18(30-17)31-19(34)13-32-10-6-7-16(32)23(24,25)26/h5,8-9,12,16H,3-4,6-7,10,13H2,1-2H3,(H,28,35)(H2,29,30,31,34)/b15-12+,22-14-.
What are the key properties of (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 537.57 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58795898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).