1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine

C46H32F4N10O2S — CID 67043411

IUPAC1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine
SMILESCn1nc(NNc2ncc(-c3cc(-c4ccc5[nH]c(-c6c(F)cccc6F)cc5c4)n(C)n3)cn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C46H32F4N10O2S/c1-58-40(26-14-16-36-28(18-26)20-38(53-36)44-32(47)10-6-11-33(44)48)22-37(56-58)30-24-51-46(52-25-30)55-54-43-23-41(59(2)57-43)27-15-17-39-29(19-27)21-42(45-34(49)12-7-13-35(45)50)60(39)63(61,62)31-8-4-3-5-9-31/h3-25,53H,1-2H3,(H,54,57)(H,51,52,55)
InChIKeyFBSJHYCJRDTSBZ-UHFFFAOYSA-N
MW864.89 g/mol
LogP9.95
Rot. Bonds10

About 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine

1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine (PubChem CID 67043411) has the molecular formula C46H32F4N10O2S and a molecular weight of 864.89 g/mol. Its IUPAC name is 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine.

Molecular Properties

Compound Name1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine
PubChem CID67043411
Molecular FormulaC46H32F4N10O2S
Molecular Weight864.89 g/mol
Exact Mass864.24
IUPAC Name1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine
SMILESCn1nc(NNc2ncc(-c3cc(-c4ccc5[nH]c(-c6c(F)cccc6F)cc5c4)n(C)n3)cn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C46H32F4N10O2S/c1-58-40(26-14-16-36-28(18-26)20-38(53-36)44-32(47)10-6-11-33(44)48)22-37(56-58)30-24-51-46(52-25-30)55-54-43-23-41(59(2)57-43)27-15-17-39-29(19-27)21-42(45-34(49)12-7-13-35(45)50)60(39)63(61,62)31-8-4-3-5-9-31/h3-25,53H,1-2H3,(H,54,57)(H,51,52,55)
InChIKeyFBSJHYCJRDTSBZ-UHFFFAOYSA-N
XLogP9.95
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.89
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine?
The IUPAC name of 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine (CID 67043411) is 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine.
What is the SMILES notation for 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine?
The canonical SMILES for 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine is Cn1nc(NNc2ncc(-c3cc(-c4ccc5[nH]c(-c6c(F)cccc6F)cc5c4)n(C)n3)cn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine?
The InChIKey is FBSJHYCJRDTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F4N10O2S/c1-58-40(26-14-16-36-28(18-26)20-38(53-36)44-32(47)10-6-11-33(44)48)22-37(56-58)30-24-51-46(52-25-30)55-54-43-23-41(59(2)57-43)27-15-17-39-29(19-27)21-42(45-34(49)12-7-13-35(45)50)60(39)63(61,62)31-8-4-3-5-9-31/h3-25,53H,1-2H3,(H,54,57)(H,51,52,55).
What are the key properties of 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine?
1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine has a molecular weight of 864.89 g/mol, XLogP of 9.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]-2-[5-[5-[2-(2,6-difluorophenyl)-1H-indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 67043411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).