cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide

C47H50F2N10O5S — CID 177288581

IUPACcis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2S(=O)(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(C(N)=NO)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C47H50F2N10O5S/c1-25-17-32(18-26(2)41(25)48)58-43(56-15-14-55(45(56)60)38-12-11-36-33(42(38)49)24-51-54(36)6)40-34(52-58)21-31-8-10-37(40)59(31)65(62,63)39-20-30-19-28(29-13-16-64-46(4,5)23-29)7-9-35(30)57(39)47(22-27(47)3)44(50)53-61/h7,9,11-12,14-15,17-20,24,27,29,31,37,61H,8,10,13,16,21-23H2,1-6H3,(H2,50,53)/t27-,29-,31+,37-,47-/m0/s1
InChIKeyOYTICKFODCFVQS-VDFCHFLGSA-N
MW905.04 g/mol
LogP7.15
Rot. Bonds8

About cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide

cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide (PubChem CID 177288581) has the molecular formula C47H50F2N10O5S and a molecular weight of 905.04 g/mol. Its IUPAC name is cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide.

Molecular Properties

Compound Namecis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide
PubChem CID177288581
Molecular FormulaC47H50F2N10O5S
Molecular Weight905.04 g/mol
Exact Mass904.37
IUPAC Namecis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2S(=O)(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(C(N)=NO)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C47H50F2N10O5S/c1-25-17-32(18-26(2)41(25)48)58-43(56-15-14-55(45(56)60)38-12-11-36-33(42(38)49)24-51-54(36)6)40-34(52-58)21-31-8-10-37(40)59(31)65(62,63)39-20-30-19-28(29-13-16-64-46(4,5)23-29)7-9-35(30)57(39)47(22-27(47)3)44(50)53-61/h7,9,11-12,14-15,17-20,24,27,29,31,37,61H,8,10,13,16,21-23H2,1-6H3,(H2,50,53)/t27-,29-,31+,37-,47-/m0/s1
InChIKeyOYTICKFODCFVQS-VDFCHFLGSA-N
XLogP7.15
TPSA172.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.04
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide?
The IUPAC name of cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide (CID 177288581) is cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide.
What is the SMILES notation for cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide?
The canonical SMILES for cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2S(=O)(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(C(N)=NO)C[C@@H]2C)cc(C)c1F.
What is the InChIKey of cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide?
The InChIKey is OYTICKFODCFVQS-VDFCHFLGSA-N. The full InChI is InChI=1S/C47H50F2N10O5S/c1-25-17-32(18-26(2)41(25)48)58-43(56-15-14-55(45(56)60)38-12-11-36-33(42(38)49)24-51-54(36)6)40-34(52-58)21-31-8-10-37(40)59(31)65(62,63)39-20-30-19-28(29-13-16-64-46(4,5)23-29)7-9-35(30)57(39)47(22-27(47)3)44(50)53-61/h7,9,11-12,14-15,17-20,24,27,29,31,37,61H,8,10,13,16,21-23H2,1-6H3,(H2,50,53)/t27-,29-,31+,37-,47-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide?
cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide has a molecular weight of 905.04 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-11-yl]sulfonyl]indol-1-yl]-N'-hydroxy-2-methylcyclopropane-1-carboximidamide is sourced from PubChem (CID 177288581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).