[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol

C22H22F2N2OS — CID 143495078

IUPAC[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol
SMILESC=C/C(F)=C\C(=C/CF)c1c(C(O)C2=CNCC=C2)c(-c2cccs2)cn1C
InChIInChI=1S/C22H22F2N2OS/c1-3-17(24)12-15(8-9-23)21-20(22(27)16-6-4-10-25-13-16)18(14-26(21)2)19-7-5-11-28-19/h3-8,11-14,22,25,27H,1,9-10H2,2H3/b15-8+,17-12+
InChIKeyHVADPIRLVNBQNQ-SZLFEGQVSA-N
MW400.49 g/mol
LogP5.22
Rot. Bonds7

About [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol

[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol (PubChem CID 143495078) has the molecular formula C22H22F2N2OS and a molecular weight of 400.49 g/mol. Its IUPAC name is [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol.

Molecular Properties

Compound Name[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol
PubChem CID143495078
Molecular FormulaC22H22F2N2OS
Molecular Weight400.49 g/mol
Exact Mass400.14
IUPAC Name[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol
SMILESC=C/C(F)=C\C(=C/CF)c1c(C(O)C2=CNCC=C2)c(-c2cccs2)cn1C
InChIInChI=1S/C22H22F2N2OS/c1-3-17(24)12-15(8-9-23)21-20(22(27)16-6-4-10-25-13-16)18(14-26(21)2)19-7-5-11-28-19/h3-8,11-14,22,25,27H,1,9-10H2,2H3/b15-8+,17-12+
InChIKeyHVADPIRLVNBQNQ-SZLFEGQVSA-N
XLogP5.22
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol?
The IUPAC name of [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol (CID 143495078) is [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol.
What is the SMILES notation for [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol?
The canonical SMILES for [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol is C=C/C(F)=C\C(=C/CF)c1c(C(O)C2=CNCC=C2)c(-c2cccs2)cn1C.
What is the InChIKey of [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol?
The InChIKey is HVADPIRLVNBQNQ-SZLFEGQVSA-N. The full InChI is InChI=1S/C22H22F2N2OS/c1-3-17(24)12-15(8-9-23)21-20(22(27)16-6-4-10-25-13-16)18(14-26(21)2)19-7-5-11-28-19/h3-8,11-14,22,25,27H,1,9-10H2,2H3/b15-8+,17-12+.
What are the key properties of [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol?
[2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol has a molecular weight of 400.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-(1,2-dihydropyridin-5-yl)methanol is sourced from PubChem (CID 143495078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).