4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C46H35FN8O3S2 — CID 154695207

IUPAC4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(-c4cc(C(=O)Nc5nc(C6=Cc7ccccc7C6)cs5)n(Cc5ccncc5)c4)c3)n2)c(F)c1
InChIInChI=1S/C46H35FN8O3S2/c1-58-37-11-9-31(38(47)23-37)8-10-36-27-59-45(50-36)52-43(56)41-7-4-18-54(41)25-30-14-17-49-39(19-30)35-22-42(55(26-35)24-29-12-15-48-16-13-29)44(57)53-46-51-40(28-60-46)34-20-32-5-2-3-6-33(32)21-34/h2-20,22-23,26-28H,21,24-25H2,1H3,(H,50,52,56)(H,51,53,57)/b10-8+
InChIKeyXPFMLXZTNVAWST-CSKARUKUSA-N
MW830.97 g/mol
LogP9.68
Rot. Bonds13

About 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695207) has the molecular formula C46H35FN8O3S2 and a molecular weight of 830.97 g/mol. Its IUPAC name is 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695207
Molecular FormulaC46H35FN8O3S2
Molecular Weight830.97 g/mol
Exact Mass830.23
IUPAC Name4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCOc1ccc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(-c4cc(C(=O)Nc5nc(C6=Cc7ccccc7C6)cs5)n(Cc5ccncc5)c4)c3)n2)c(F)c1
InChIInChI=1S/C46H35FN8O3S2/c1-58-37-11-9-31(38(47)23-37)8-10-36-27-59-45(50-36)52-43(56)41-7-4-18-54(41)25-30-14-17-49-39(19-30)35-22-42(55(26-35)24-29-12-15-48-16-13-29)44(57)53-46-51-40(28-60-46)34-20-32-5-2-3-6-33(32)21-34/h2-20,22-23,26-28H,21,24-25H2,1H3,(H,50,52,56)(H,51,53,57)/b10-8+
InChIKeyXPFMLXZTNVAWST-CSKARUKUSA-N
XLogP9.68
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.97
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695207) is 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is COc1ccc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(-c4cc(C(=O)Nc5nc(C6=Cc7ccccc7C6)cs5)n(Cc5ccncc5)c4)c3)n2)c(F)c1.
What is the InChIKey of 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is XPFMLXZTNVAWST-CSKARUKUSA-N. The full InChI is InChI=1S/C46H35FN8O3S2/c1-58-37-11-9-31(38(47)23-37)8-10-36-27-59-45(50-36)52-43(56)41-7-4-18-54(41)25-30-14-17-49-39(19-30)35-22-42(55(26-35)24-29-12-15-48-16-13-29)44(57)53-46-51-40(28-60-46)34-20-32-5-2-3-6-33(32)21-34/h2-20,22-23,26-28H,21,24-25H2,1H3,(H,50,52,56)(H,51,53,57)/b10-8+.
What are the key properties of 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 830.97 g/mol, XLogP of 9.68, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[4-[(E)-2-(2-fluoro-4-methoxyphenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-(1H-inden-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).