2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C30H26FN5O3S — CID 175167183

IUPAC2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C2C(c3nc(C)c(C(N)=O)s3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H26FN5O3S/c1-16-25(29-34-17(2)27(40-29)28(32)37)26(18-4-11-23(39-3)12-5-18)35(30(16)38)22-10-13-24-19(14-22)15-33-36(24)21-8-6-20(31)7-9-21/h4-16,25-26H,1-3H3,(H2,32,37)
InChIKeyKWLKHNASHGKDNA-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.54
Rot. Bonds6

About 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 175167183) has the molecular formula C30H26FN5O3S and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID175167183
Molecular FormulaC30H26FN5O3S
Molecular Weight555.64 g/mol
Exact Mass555.17
IUPAC Name2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C2C(c3nc(C)c(C(N)=O)s3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H26FN5O3S/c1-16-25(29-34-17(2)27(40-29)28(32)37)26(18-4-11-23(39-3)12-5-18)35(30(16)38)22-10-13-24-19(14-22)15-33-36(24)21-8-6-20(31)7-9-21/h4-16,25-26H,1-3H3,(H2,32,37)
InChIKeyKWLKHNASHGKDNA-UHFFFAOYSA-N
XLogP5.54
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 175167183) is 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(C2C(c3nc(C)c(C(N)=O)s3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KWLKHNASHGKDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3S/c1-16-25(29-34-17(2)27(40-29)28(32)37)26(18-4-11-23(39-3)12-5-18)35(30(16)38)22-10-13-24-19(14-22)15-33-36(24)21-8-6-20(31)7-9-21/h4-16,25-26H,1-3H3,(H2,32,37).
What are the key properties of 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175167183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).