2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C44H45FN8O3S2 — CID 167520831

About 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167520831) has the molecular formula C44H45FN8O3S2 and a molecular weight of 817.03 g/mol. Its IUPAC name is 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167520831
• Molecular Formula: C44H45FN8O3S2
• Molecular Weight: 817.03 g/mol
• Exact Mass: 816.30
• IUPAC Name: 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NSc2cc(F)cc(CCCC(N)=O)c2)cnn1CC1CCCCC1
• InChI: InChI=1S/C44H45FN8O3S2/c1-27-35(24-47-53(27)25-28-9-3-2-4-10-28)33-17-18-40(49-41(33)43(56)51-58-32-22-29(21-31(45)23-32)11-7-16-39(46)54)52-20-19-30-12-8-13-34(36(30)26-52)42(55)50-44-48-37-14-5-6-15-38(37)57-44/h5-6,8,12-15,17-18,21-24,28H,2-4,7,9-11,16,19-20,25-26H2,1H3,(H2,46,54)(H,51,56)(H,48,50,55)
• InChIKey: QKUDRWTUWIYJAE-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.03
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167520831) is 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NSc2cc(F)cc(CCCC(N)=O)c2)cnn1CC1CCCCC1.

What is the InChIKey of 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is QKUDRWTUWIYJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN8O3S2/c1-27-35(24-47-53(27)25-28-9-3-2-4-10-28)33-17-18-40(49-41(33)43(56)51-58-32-22-29(21-31(45)23-32)11-7-16-39(46)54)52-20-19-30-12-8-13-34(36(30)26-52)42(55)50-44-48-37-14-5-6-15-38(37)57-44/h5-6,8,12-15,17-18,21-24,28H,2-4,7,9-11,16,19-20,25-26H2,1H3,(H2,46,54)(H,51,56)(H,48,50,55).

What are the key properties of 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 817.03 g/mol, XLogP of 8.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-(4-amino-4-oxobutyl)-5-fluorophenyl]sulfanylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167520831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).