(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one

C42H40F7N7O3S — CID 148968246

IUPAC(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one
SMILESCN1CCN(CC#Cc2ccc(-c3cccc4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)CC1
InChIInChI=1S/C42H40F7N7O3S/c1-53-12-14-55(15-13-53)11-5-6-28-9-10-30(31-7-4-8-32-35(23-60(3,58)59)51-54(2)38(31)32)37(50-28)25(16-24-17-26(43)20-27(44)18-24)19-29(57)22-56-40-36(39(52-56)42(47,48)49)33-21-34(33)41(40,45)46/h4,7-10,17-18,20,25,33-34H,11-16,19,21-23H2,1-3H3/t25-,33+,34-/m1/s1
InChIKeyPTIUZRDVNUBSQQ-SWROZOJRSA-N
MW855.88 g/mol
LogP6.47
Rot. Bonds11

About (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one

(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one (PubChem CID 148968246) has the molecular formula C42H40F7N7O3S and a molecular weight of 855.88 g/mol. Its IUPAC name is (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one
PubChem CID148968246
Molecular FormulaC42H40F7N7O3S
Molecular Weight855.88 g/mol
Exact Mass855.28
IUPAC Name(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one
SMILESCN1CCN(CC#Cc2ccc(-c3cccc4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)CC1
InChIInChI=1S/C42H40F7N7O3S/c1-53-12-14-55(15-13-53)11-5-6-28-9-10-30(31-7-4-8-32-35(23-60(3,58)59)51-54(2)38(31)32)37(50-28)25(16-24-17-26(43)20-27(44)18-24)19-29(57)22-56-40-36(39(52-56)42(47,48)49)33-21-34(33)41(40,45)46/h4,7-10,17-18,20,25,33-34H,11-16,19,21-23H2,1-3H3/t25-,33+,34-/m1/s1
InChIKeyPTIUZRDVNUBSQQ-SWROZOJRSA-N
XLogP6.47
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.88
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one 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 (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one (CID 148968246) is (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one is CN1CCN(CC#Cc2ccc(-c3cccc4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)CC1.
What is the InChIKey of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one?
The InChIKey is PTIUZRDVNUBSQQ-SWROZOJRSA-N. The full InChI is InChI=1S/C42H40F7N7O3S/c1-53-12-14-55(15-13-53)11-5-6-28-9-10-30(31-7-4-8-32-35(23-60(3,58)59)51-54(2)38(31)32)37(50-28)25(16-24-17-26(43)20-27(44)18-24)19-29(57)22-56-40-36(39(52-56)42(47,48)49)33-21-34(33)41(40,45)46/h4,7-10,17-18,20,25,33-34H,11-16,19,21-23H2,1-3H3/t25-,33+,34-/m1/s1.
What are the key properties of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one?
(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one has a molecular weight of 855.88 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 148968246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).