4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

C23H17ClFN7OS — CID 176763742

IUPAC4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESN#Cc1c(/C=C/c2csc(NC(=O)c3cc(Cl)cn3Cc3ccnc(F)c3)n2)ncn1C1CC1
InChIInChI=1S/C23H17ClFN7OS/c24-15-8-19(31(11-15)10-14-5-6-27-21(25)7-14)22(33)30-23-29-16(12-34-23)1-4-18-20(9-26)32(13-28-18)17-2-3-17/h1,4-8,11-13,17H,2-3,10H2,(H,29,30,33)/b4-1+
InChIKeyZRCHUOMPTXRERG-DAFODLJHSA-N
MW493.96 g/mol
LogP5.01
Rot. Bonds7

About 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 176763742) has the molecular formula C23H17ClFN7OS and a molecular weight of 493.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID176763742
Molecular FormulaC23H17ClFN7OS
Molecular Weight493.96 g/mol
Exact Mass493.09
IUPAC Name4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESN#Cc1c(/C=C/c2csc(NC(=O)c3cc(Cl)cn3Cc3ccnc(F)c3)n2)ncn1C1CC1
InChIInChI=1S/C23H17ClFN7OS/c24-15-8-19(31(11-15)10-14-5-6-27-21(25)7-14)22(33)30-23-29-16(12-34-23)1-4-18-20(9-26)32(13-28-18)17-2-3-17/h1,4-8,11-13,17H,2-3,10H2,(H,29,30,33)/b4-1+
InChIKeyZRCHUOMPTXRERG-DAFODLJHSA-N
XLogP5.01
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 176763742) is 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is N#Cc1c(/C=C/c2csc(NC(=O)c3cc(Cl)cn3Cc3ccnc(F)c3)n2)ncn1C1CC1.
What is the InChIKey of 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is ZRCHUOMPTXRERG-DAFODLJHSA-N. The full InChI is InChI=1S/C23H17ClFN7OS/c24-15-8-19(31(11-15)10-14-5-6-27-21(25)7-14)22(33)30-23-29-16(12-34-23)1-4-18-20(9-26)32(13-28-18)17-2-3-17/h1,4-8,11-13,17H,2-3,10H2,(H,29,30,33)/b4-1+.
What are the key properties of 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(E)-2-(5-cyano-1-cyclopropylimidazol-4-yl)ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 176763742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).