1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

C36H44ClFN8O3S — CID 138497765

IUPAC1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
SMILESCNS(=O)(=O)C1CCN(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC5CN(c6c(Oc7ccc(Cl)cc7F)cnn6C)CC54)ccc32)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-23(43-13-10-29(11-14-43)50(47,48)40-3)19-46-28(17-39)16-30-24(2)25(5-7-32(30)46)20-44-12-9-26-21-45(22-33(26)44)36-35(18-41-42(36)4)49-34-8-6-27(37)15-31(34)38/h5-8,15-16,18,23,26,29,33,40H,9-14,19-22H2,1-4H3
InChIKeyMYZAIVRLBZCPQW-UHFFFAOYSA-N
MW723.32 g/mol
LogP5.25
Rot. Bonds10

About 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide

1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (PubChem CID 138497765) has the molecular formula C36H44ClFN8O3S and a molecular weight of 723.32 g/mol. Its IUPAC name is 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
PubChem CID138497765
Molecular FormulaC36H44ClFN8O3S
Molecular Weight723.32 g/mol
Exact Mass722.29
IUPAC Name1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
SMILESCNS(=O)(=O)C1CCN(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC5CN(c6c(Oc7ccc(Cl)cc7F)cnn6C)CC54)ccc32)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-23(43-13-10-29(11-14-43)50(47,48)40-3)19-46-28(17-39)16-30-24(2)25(5-7-32(30)46)20-44-12-9-26-21-45(22-33(26)44)36-35(18-41-42(36)4)49-34-8-6-27(37)15-31(34)38/h5-8,15-16,18,23,26,29,33,40H,9-14,19-22H2,1-4H3
InChIKeyMYZAIVRLBZCPQW-UHFFFAOYSA-N
XLogP5.25
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The IUPAC name of 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide (CID 138497765) is 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The canonical SMILES for 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is CNS(=O)(=O)C1CCN(C(C)Cn2c(C#N)cc3c(C)c(CN4CCC5CN(c6c(Oc7ccc(Cl)cc7F)cnn6C)CC54)ccc32)CC1.
What is the InChIKey of 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
The InChIKey is MYZAIVRLBZCPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O3S/c1-23(43-13-10-29(11-14-43)50(47,48)40-3)19-46-28(17-39)16-30-24(2)25(5-7-32(30)46)20-44-12-9-26-21-45(22-33(26)44)36-35(18-41-42(36)4)49-34-8-6-27(37)15-31(34)38/h5-8,15-16,18,23,26,29,33,40H,9-14,19-22H2,1-4H3.
What are the key properties of 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide?
1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide has a molecular weight of 723.32 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide is sourced from PubChem (CID 138497765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).