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

C21H16FN5OS — CID 154695053

IUPACN-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H16FN5OS/c22-16-3-4-17(24-12-16)5-6-18-14-29-21(25-18)26-20(28)19-2-1-11-27(19)13-15-7-9-23-10-8-15/h1-12,14H,13H2,(H,25,26,28)/b6-5+
InChIKeyUKKAPXIXSGGZOT-AATRIKPKSA-N
MW405.46 g/mol
LogP4.34
Rot. Bonds6

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

N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695053) has the molecular formula C21H16FN5OS and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695053
Molecular FormulaC21H16FN5OS
Molecular Weight405.46 g/mol
Exact Mass405.11
IUPAC NameN-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(F)cn2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H16FN5OS/c22-16-3-4-17(24-12-16)5-6-18-14-29-21(25-18)26-20(28)19-2-1-11-27(19)13-15-7-9-23-10-8-15/h1-12,14H,13H2,(H,25,26,28)/b6-5+
InChIKeyUKKAPXIXSGGZOT-AATRIKPKSA-N
XLogP4.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.34
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-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695053) is N-[4-[(E)-2-(5-fluoro-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-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ccc(F)cn2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is UKKAPXIXSGGZOT-AATRIKPKSA-N. The full InChI is InChI=1S/C21H16FN5OS/c22-16-3-4-17(24-12-16)5-6-18-14-29-21(25-18)26-20(28)19-2-1-11-27(19)13-15-7-9-23-10-8-15/h1-12,14H,13H2,(H,25,26,28)/b6-5+.
What are the key properties of N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 4.34, 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-(5-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).