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

C22H16F3N5O2S — CID 154695133

IUPAC1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16F3N5O2S/c23-22(24,25)32-18-6-5-16(27-12-18)3-4-17-14-33-21(28-17)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)/b4-3+
InChIKeyMKGOCXNDNRKQBO-ONEGZZNKSA-N
MW471.46 g/mol
LogP5.10
Rot. Bonds7

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

1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 154695133) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID154695133
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC Name1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16F3N5O2S/c23-22(24,25)32-18-6-5-16(27-12-18)3-4-17-14-33-21(28-17)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)/b4-3+
InChIKeyMKGOCXNDNRKQBO-ONEGZZNKSA-N
XLogP5.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 154695133) is 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ccc(OC(F)(F)F)cn2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is MKGOCXNDNRKQBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c23-22(24,25)32-18-6-5-16(27-12-18)3-4-17-14-33-21(28-17)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)/b4-3+.
What are the key properties of 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-N-[4-[(E)-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 154695133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).