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

C22H16F3N5OS — CID 154695486

IUPAC1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(C(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)16-3-4-17(27-12-16)5-6-18-14-32-21(28-18)29-20(31)19-2-1-11-30(19)13-15-7-9-26-10-8-15/h1-12,14H,13H2,(H,28,29,31)/b6-5+
InChIKeyROYBEGHMOWDNNT-AATRIKPKSA-N
MW455.47 g/mol
LogP5.22
Rot. Bonds6

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

1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 154695486) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID154695486
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(C(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16F3N5OS/c23-22(24,25)16-3-4-17(27-12-16)5-6-18-14-32-21(28-18)29-20(31)19-2-1-11-30(19)13-15-7-9-26-10-8-15/h1-12,14H,13H2,(H,28,29,31)/b6-5+
InChIKeyROYBEGHMOWDNNT-AATRIKPKSA-N
XLogP5.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 154695486) is 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ccc(C(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is ROYBEGHMOWDNNT-AATRIKPKSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c23-22(24,25)16-3-4-17(27-12-16)5-6-18-14-32-21(28-18)29-20(31)19-2-1-11-30(19)13-15-7-9-26-10-8-15/h1-12,14H,13H2,(H,28,29,31)/b6-5+.
What are the key properties of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 154695486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).