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

C22H18FN5O2S — CID 154695590

IUPACN-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1
InChIInChI=1S/C22H18FN5O2S/c1-30-17-11-18(23)19(25-12-17)5-4-16-14-31-22(26-16)27-21(29)20-3-2-10-28(20)13-15-6-8-24-9-7-15/h2-12,14H,13H2,1H3,(H,26,27,29)/b5-4+
InChIKeyGXKINNPCEWAYPE-SNAWJCMRSA-N
MW435.48 g/mol
LogP4.35
Rot. Bonds7

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

N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695590) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695590
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC NameN-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1
InChIInChI=1S/C22H18FN5O2S/c1-30-17-11-18(23)19(25-12-17)5-4-16-14-31-22(26-16)27-21(29)20-3-2-10-28(20)13-15-6-8-24-9-7-15/h2-12,14H,13H2,1H3,(H,26,27,29)/b5-4+
InChIKeyGXKINNPCEWAYPE-SNAWJCMRSA-N
XLogP4.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.35
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-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695590) is N-[4-[(E)-2-(3-fluoro-5-methoxy-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-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is COc1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccncc3)n2)c(F)c1.
What is the InChIKey of N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is GXKINNPCEWAYPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c1-30-17-11-18(23)19(25-12-17)5-4-16-14-31-22(26-16)27-21(29)20-3-2-10-28(20)13-15-6-8-24-9-7-15/h2-12,14H,13H2,1H3,(H,26,27,29)/b5-4+.
What are the key properties of N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(3-fluoro-5-methoxy-2-pyridinyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).