4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C41H36F3N9O5S — CID 90304124

IUPAC4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCc3c2cnn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C41H36F3N9O5S/c1-24-7-15-30(16-8-24)59(55,56)53-33-6-4-5-32(31(33)22-49-53)52-39-36(38(47-23-48-39)46-21-27-13-14-29(57-2)20-34(27)58-3)37(51-52)25-9-11-26(12-10-25)40(54)50-35-19-28(17-18-45-35)41(42,43)44/h7-20,22-23,32H,4-6,21H2,1-3H3,(H,45,50,54)(H,46,47,48)/t32-/m1/s1
InChIKeyYVRNZNHAKXQYMX-JGCGQSQUSA-N
MW823.86 g/mol
LogP7.46
Rot. Bonds11

About 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90304124) has the molecular formula C41H36F3N9O5S and a molecular weight of 823.86 g/mol. Its IUPAC name is 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90304124
Molecular FormulaC41H36F3N9O5S
Molecular Weight823.86 g/mol
Exact Mass823.25
IUPAC Name4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCc3c2cnn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C41H36F3N9O5S/c1-24-7-15-30(16-8-24)59(55,56)53-33-6-4-5-32(31(33)22-49-53)52-39-36(38(47-23-48-39)46-21-27-13-14-29(57-2)20-34(27)58-3)37(51-52)25-9-11-26(12-10-25)40(54)50-35-19-28(17-18-45-35)41(42,43)44/h7-20,22-23,32H,4-6,21H2,1-3H3,(H,45,50,54)(H,46,47,48)/t32-/m1/s1
InChIKeyYVRNZNHAKXQYMX-JGCGQSQUSA-N
XLogP7.46
TPSA168.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90304124) is 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(CNc2ncnc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCc3c2cnn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YVRNZNHAKXQYMX-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H36F3N9O5S/c1-24-7-15-30(16-8-24)59(55,56)53-33-6-4-5-32(31(33)22-49-53)52-39-36(38(47-23-48-39)46-21-27-13-14-29(57-2)20-34(27)58-3)37(51-52)25-9-11-26(12-10-25)40(54)50-35-19-28(17-18-45-35)41(42,43)44/h7-20,22-23,32H,4-6,21H2,1-3H3,(H,45,50,54)(H,46,47,48)/t32-/m1/s1.
What are the key properties of 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 823.86 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dimethoxyphenyl)methylamino]-1-[(4R)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90304124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).