2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C30H25F6N5OS — CID 89369881

IUPAC2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESNN(CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)C1=C(CC(F)F)C2CC2C1(F)F
InChIInChI=1S/C30H25F6N5OS/c31-17-6-15(7-18(32)10-17)8-24(28-19(2-1-5-38-28)16-3-4-25-23(9-16)39-14-43-25)40-27(42)13-41(37)29-21(12-26(33)34)20-11-22(20)30(29,35)36/h1-7,9-10,14,20,22,24,26H,8,11-13,37H2,(H,40,42)/t20?,22?,24-/m0/s1
InChIKeyBQXDMVISFCDRBO-JVPYDEADSA-N
MW617.62 g/mol
LogP6.41
Rot. Bonds10

About 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 89369881) has the molecular formula C30H25F6N5OS and a molecular weight of 617.62 g/mol. Its IUPAC name is 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID89369881
Molecular FormulaC30H25F6N5OS
Molecular Weight617.62 g/mol
Exact Mass617.17
IUPAC Name2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESNN(CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)C1=C(CC(F)F)C2CC2C1(F)F
InChIInChI=1S/C30H25F6N5OS/c31-17-6-15(7-18(32)10-17)8-24(28-19(2-1-5-38-28)16-3-4-25-23(9-16)39-14-43-25)40-27(42)13-41(37)29-21(12-26(33)34)20-11-22(20)30(29,35)36/h1-7,9-10,14,20,22,24,26H,8,11-13,37H2,(H,40,42)/t20?,22?,24-/m0/s1
InChIKeyBQXDMVISFCDRBO-JVPYDEADSA-N
XLogP6.41
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide with MolForge

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Related Compounds

2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118226924
US10173991, Example 56
CID 122681886
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 138609447
2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89962096
N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164750773
2-[5-(6-fluoropyridin-3-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 89962302
US10173991, Example 66
CID 122681500
US10173991, Example 81
CID 122681519
US10173991, Example 73
CID 122681521
US10173991, Example 173
CID 122681613
US10173991, Example 12
CID 122681651
US10173991, Example 14
CID 122681660

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 89369881) is 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is NN(CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1)C1=C(CC(F)F)C2CC2C1(F)F.
What is the InChIKey of 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is BQXDMVISFCDRBO-JVPYDEADSA-N. The full InChI is InChI=1S/C30H25F6N5OS/c31-17-6-15(7-18(32)10-17)8-24(28-19(2-1-5-38-28)16-3-4-25-23(9-16)39-14-43-25)40-27(42)13-41(37)29-21(12-26(33)34)20-11-22(20)30(29,35)36/h1-7,9-10,14,20,22,24,26H,8,11-13,37H2,(H,40,42)/t20?,22?,24-/m0/s1.
What are the key properties of 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 617.62 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 89369881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).