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

C26H24FN5O2S — CID 154694954

IUPACN-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ncc(OC3CCCC3)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C26H24FN5O2S/c27-22-14-21(34-20-4-1-2-5-20)15-29-23(22)8-7-19-17-35-26(30-19)31-25(33)24-6-3-13-32(24)16-18-9-11-28-12-10-18/h3,6-15,17,20H,1-2,4-5,16H2,(H,30,31,33)/b8-7+
InChIKeyIKIUFHSOZSAQLZ-BQYQJAHWSA-N
MW489.58 g/mol
LogP5.67
Rot. Bonds8

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

N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154694954) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154694954
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC NameN-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/c2ncc(OC3CCCC3)cc2F)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C26H24FN5O2S/c27-22-14-21(34-20-4-1-2-5-20)15-29-23(22)8-7-19-17-35-26(30-19)31-25(33)24-6-3-13-32(24)16-18-9-11-28-12-10-18/h3,6-15,17,20H,1-2,4-5,16H2,(H,30,31,33)/b8-7+
InChIKeyIKIUFHSOZSAQLZ-BQYQJAHWSA-N
XLogP5.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(5-cyclopentyloxy-3-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-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154694954) is N-[4-[(E)-2-(5-cyclopentyloxy-3-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-cyclopentyloxy-3-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-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/c2ncc(OC3CCCC3)cc2F)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is IKIUFHSOZSAQLZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c27-22-14-21(34-20-4-1-2-5-20)15-29-23(22)8-7-19-17-35-26(30-19)31-25(33)24-6-3-13-32(24)16-18-9-11-28-12-10-18/h3,6-15,17,20H,1-2,4-5,16H2,(H,30,31,33)/b8-7+.
What are the key properties of N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(5-cyclopentyloxy-3-fluoro-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154694954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).