4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C30H27FN6O4S2 — CID 155317965

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN6O4S2/c1-30(2,16-41-3)26-25(17-5-7-18(8-6-17)27(38)33-28-35-36-29(42-28)43(4,39)40)22-14-23-19(15-32-34-23)13-24(22)37(26)21-11-9-20(31)10-12-21/h5-15H,16H2,1-4H3,(H,32,34)(H,33,35,38)
InChIKeyNNCIPLQCFYKFDZ-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.74
Rot. Bonds8

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 155317965) has the molecular formula C30H27FN6O4S2 and a molecular weight of 618.72 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID155317965
Molecular FormulaC30H27FN6O4S2
Molecular Weight618.72 g/mol
Exact Mass618.15
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN6O4S2/c1-30(2,16-41-3)26-25(17-5-7-18(8-6-17)27(38)33-28-35-36-29(42-28)43(4,39)40)22-14-23-19(15-32-34-23)13-24(22)37(26)21-11-9-20(31)10-12-21/h5-15H,16H2,1-4H3,(H,32,34)(H,33,35,38)
InChIKeyNNCIPLQCFYKFDZ-UHFFFAOYSA-N
XLogP5.74
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 155317965) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is NNCIPLQCFYKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4S2/c1-30(2,16-41-3)26-25(17-5-7-18(8-6-17)27(38)33-28-35-36-29(42-28)43(4,39)40)22-14-23-19(15-32-34-23)13-24(22)37(26)21-11-9-20(31)10-12-21/h5-15H,16H2,1-4H3,(H,32,34)(H,33,35,38).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 618.72 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 155317965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).