N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide

C26H21F3N6O3S — CID 71656461

IUPACN-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4cccnn4)c4c(F)cc(F)cc43)c(F)c2)cn1
InChIInChI=1S/C26H21F3N6O3S/c1-34-13-18(12-32-34)16-4-5-17(20(28)9-16)14-35-15-24(25-21(29)10-19(27)11-23(25)35)39(37,38)8-7-30-26(36)22-3-2-6-31-33-22/h2-6,9-13,15H,7-8,14H2,1H3,(H,30,36)
InChIKeyLEFGSQZOPVPLOX-UHFFFAOYSA-N
MW554.55 g/mol
LogP3.50
Rot. Bonds8

About N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide (PubChem CID 71656461) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide
PubChem CID71656461
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC NameN-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4cccnn4)c4c(F)cc(F)cc43)c(F)c2)cn1
InChIInChI=1S/C26H21F3N6O3S/c1-34-13-18(12-32-34)16-4-5-17(20(28)9-16)14-35-15-24(25-21(29)10-19(27)11-23(25)35)39(37,38)8-7-30-26(36)22-3-2-6-31-33-22/h2-6,9-13,15H,7-8,14H2,1H3,(H,30,36)
InChIKeyLEFGSQZOPVPLOX-UHFFFAOYSA-N
XLogP3.50
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide?
The IUPAC name of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide (CID 71656461) is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide is Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4cccnn4)c4c(F)cc(F)cc43)c(F)c2)cn1.
What is the InChIKey of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide?
The InChIKey is LEFGSQZOPVPLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-34-13-18(12-32-34)16-4-5-17(20(28)9-16)14-35-15-24(25-21(29)10-19(27)11-23(25)35)39(37,38)8-7-30-26(36)22-3-2-6-31-33-22/h2-6,9-13,15H,7-8,14H2,1H3,(H,30,36).
What are the key properties of N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide?
N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-3-carboxamide is sourced from PubChem (CID 71656461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).