(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

C27H24FN5OS — CID 88883659

IUPAC(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2N)c1
InChIInChI=1S/C27H24FN5OS/c1-27(2,25(34)32-26-30-12-13-35-26)24(17-6-4-3-5-7-17)18-8-10-22-19(14-18)16-31-33(22)23-11-9-20(28)15-21(23)29/h3-16,24H,29H2,1-2H3,(H,30,32,34)/t24-/m0/s1
InChIKeyBFKCLDUJKWNUGK-DEOSSOPVSA-N
MW485.59 g/mol
LogP6.00
Rot. Bonds6

About (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 88883659) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID88883659
Molecular FormulaC27H24FN5OS
Molecular Weight485.59 g/mol
Exact Mass485.17
IUPAC Name(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2N)c1
InChIInChI=1S/C27H24FN5OS/c1-27(2,25(34)32-26-30-12-13-35-26)24(17-6-4-3-5-7-17)18-8-10-22-19(14-18)16-31-33(22)23-11-9-20(28)15-21(23)29/h3-16,24H,29H2,1-2H3,(H,30,32,34)/t24-/m0/s1
InChIKeyBFKCLDUJKWNUGK-DEOSSOPVSA-N
XLogP6.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (CID 88883659) is (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2N)c1.
What is the InChIKey of (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is BFKCLDUJKWNUGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24FN5OS/c1-27(2,25(34)32-26-30-12-13-35-26)24(17-6-4-3-5-7-17)18-8-10-22-19(14-18)16-31-33(22)23-11-9-20(28)15-21(23)29/h3-16,24H,29H2,1-2H3,(H,30,32,34)/t24-/m0/s1.
What are the key properties of (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
(3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 485.59 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(2-amino-4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 88883659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).