2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide

C28H25FN4OS — CID 88883653

IUPAC2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN4OS/c1-18(2)25(27(34)32-28-30-14-15-35-28)26(19-6-4-3-5-7-19)20-8-13-24-21(16-20)17-31-33(24)23-11-9-22(29)10-12-23/h3-18,25-26H,1-2H3,(H,30,32,34)
InChIKeyPTZJCCDIWQTTKI-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.66
Rot. Bonds7

About 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide

2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 88883653) has the molecular formula C28H25FN4OS and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
PubChem CID88883653
Molecular FormulaC28H25FN4OS
Molecular Weight484.60 g/mol
Exact Mass484.17
IUPAC Name2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(C)C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H25FN4OS/c1-18(2)25(27(34)32-28-30-14-15-35-28)26(19-6-4-3-5-7-19)20-8-13-24-21(16-20)17-31-33(24)23-11-9-22(29)10-12-23/h3-18,25-26H,1-2H3,(H,30,32,34)
InChIKeyPTZJCCDIWQTTKI-UHFFFAOYSA-N
XLogP6.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide (CID 88883653) is 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide is CC(C)C(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is PTZJCCDIWQTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4OS/c1-18(2)25(27(34)32-28-30-14-15-35-28)26(19-6-4-3-5-7-19)20-8-13-24-21(16-20)17-31-33(24)23-11-9-22(29)10-12-23/h3-18,25-26H,1-2H3,(H,30,32,34).
What are the key properties of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide?
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 484.60 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 88883653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).