N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C25H21FN4O2S — CID 154695327

IUPACN-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C25H21FN4O2S/c26-22-14-21(32-20-7-8-20)6-4-18(22)3-5-19-16-33-25(28-19)29-24(31)23-2-1-13-30(23)15-17-9-11-27-12-10-17/h1-6,9-14,16,20H,7-8,15H2,(H,28,29,31)/b5-3+
InChIKeyXHXOYHBYGLUARE-HWKANZROSA-N
MW460.53 g/mol
LogP5.49
Rot. Bonds8

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

N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695327) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695327
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC NameN-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C25H21FN4O2S/c26-22-14-21(32-20-7-8-20)6-4-18(22)3-5-19-16-33-25(28-19)29-24(31)23-2-1-13-30(23)15-17-9-11-27-12-10-17/h1-6,9-14,16,20H,7-8,15H2,(H,28,29,31)/b5-3+
InChIKeyXHXOYHBYGLUARE-HWKANZROSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.49
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-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695327) is N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ccc(OC3CC3)cc2F)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is XHXOYHBYGLUARE-HWKANZROSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-22-14-21(32-20-7-8-20)6-4-18(22)3-5-19-16-33-25(28-19)29-24(31)23-2-1-13-30(23)15-17-9-11-27-12-10-17/h1-6,9-14,16,20H,7-8,15H2,(H,28,29,31)/b5-3+.
What are the key properties of N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(4-cyclopropyloxy-2-fluorophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).