N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C21H15F2N5OS — CID 154695463

IUPACN-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ncc(F)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H15F2N5OS/c22-15-10-17(23)18(25-11-15)4-3-16-13-30-21(26-16)27-20(29)19-2-1-9-28(19)12-14-5-7-24-8-6-14/h1-11,13H,12H2,(H,26,27,29)/b4-3+
InChIKeyUYHNOJKSDYATAV-ONEGZZNKSA-N
MW423.45 g/mol
LogP4.48
Rot. Bonds6

About N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695463) has the molecular formula C21H15F2N5OS and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695463
Molecular FormulaC21H15F2N5OS
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC NameN-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ncc(F)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H15F2N5OS/c22-15-10-17(23)18(25-11-15)4-3-16-13-30-21(26-16)27-20(29)19-2-1-9-28(19)12-14-5-7-24-8-6-14/h1-11,13H,12H2,(H,26,27,29)/b4-3+
InChIKeyUYHNOJKSDYATAV-ONEGZZNKSA-N
XLogP4.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695463) is N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ncc(F)cc2F)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is UYHNOJKSDYATAV-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H15F2N5OS/c22-15-10-17(23)18(25-11-15)4-3-16-13-30-21(26-16)27-20(29)19-2-1-9-28(19)12-14-5-7-24-8-6-14/h1-11,13H,12H2,(H,26,27,29)/b4-3+.
What are the key properties of N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).