1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol

C29H26ClF2N5O3S — CID 162570490

IUPAC1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(=C3C=CC(Cl)=CC3)C=NN21
InChIInChI=1S/C29H26ClF2N5O3S/c1-28(2,38)29(31,32)27-26-25(35(3)34-27)22-13-10-19(18-6-5-7-21(14-18)41(4,39)40)15-23(22)36-24(16-33-37(26)36)17-8-11-20(30)12-9-17/h5-8,10-16,38H,9H2,1-4H3
InChIKeyZYIVORIZRNFIPI-UHFFFAOYSA-N
MW598.08 g/mol
LogP5.90
Rot. Bonds4

About 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 162570490) has the molecular formula C29H26ClF2N5O3S and a molecular weight of 598.08 g/mol. Its IUPAC name is 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID162570490
Molecular FormulaC29H26ClF2N5O3S
Molecular Weight598.08 g/mol
Exact Mass597.14
IUPAC Name1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(=C3C=CC(Cl)=CC3)C=NN21
InChIInChI=1S/C29H26ClF2N5O3S/c1-28(2,38)29(31,32)27-26-25(35(3)34-27)22-13-10-19(18-6-5-7-21(14-18)41(4,39)40)15-23(22)36-24(16-33-37(26)36)17-8-11-20(30)12-9-17/h5-8,10-16,38H,9H2,1-4H3
InChIKeyZYIVORIZRNFIPI-UHFFFAOYSA-N
XLogP5.90
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.08
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-chloro-5-(2-chlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59631733
2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide
CID 163821846
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
CID 162017998
2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 86276079
2-[4-(2,6-dichlorophenyl)-5-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]-4H-pyrazol-3-yl]propan-2-ol
CID 69109214
2-[2-(2-chloro-6-fluorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251471
1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid
CID 59632273
2-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]propan-2-ol
CID 59251562
2-[5-fluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251622
2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274
2-[4-chloro-1-(3-fluoro-4-pyridinyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632200
4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 59632756

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol (CID 162570490) is 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol is Cn1nc(C(F)(F)C(C)(C)O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(=C3C=CC(Cl)=CC3)C=NN21.
What is the InChIKey of 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is ZYIVORIZRNFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O3S/c1-28(2,38)29(31,32)27-26-25(35(3)34-27)22-13-10-19(18-6-5-7-21(14-18)41(4,39)40)15-23(22)36-24(16-33-37(26)36)17-8-11-20(30)12-9-17/h5-8,10-16,38H,9H2,1-4H3.
What are the key properties of 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol?
1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 598.08 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 162570490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).