N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide

C89H77F6N17O5S2 — CID 157272613

IUPACN-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide
SMILESCn1cc(-c2ccc(CN3CCS(=O)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4ccccc4C3)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(C(=O)Nc4cccnc4)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4ccnnc4)c4c(F)cc(F)cc43)c(F)c2)cn1
InChIInChI=1S/C26H21F3N6O3S.C25H20FN5O.C19H18FN3OS.C19H18FN3/c1-34-13-19(12-33-34)16-2-3-18(21(28)8-16)14-35-15-24(25-22(29)9-20(27)10-23(25)35)39(37,38)7-6-30-26(36)17-4-5-31-32-11-17;1-30-14-19(12-28-30)17-8-9-18(23(26)11-17)15-31-16-22(21-6-2-3-7-24(21)31)25(32)29-20-5-4-10-27-13-20;1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-25(24)19-5-3-2-4-18(19)23;1-22-10-18(9-21-22)14-6-7-17(19(20)8-14)13-23-11-15-4-2-3-5-16(15)12-23/h2-5,8-13,15H,6-7,14H2,1H3,(H,30,36);2-14,16H,15H2,1H3,(H,29,32);2-7,10-12H,8-9,13H2,1H3;2-10H,11-13H2,1H3
InChIKeyAYSHSHLSCZMEPB-UHFFFAOYSA-N
MW1642.83 g/mol
LogP15.47
Rot. Bonds19

About N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide

N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide (PubChem CID 157272613) has the molecular formula C89H77F6N17O5S2 and a molecular weight of 1642.83 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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide
PubChem CID157272613
Molecular FormulaC89H77F6N17O5S2
Molecular Weight1642.83 g/mol
Exact Mass1641.56
IUPAC NameN-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide
SMILESCn1cc(-c2ccc(CN3CCS(=O)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4ccccc4C3)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(C(=O)Nc4cccnc4)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4ccnnc4)c4c(F)cc(F)cc43)c(F)c2)cn1
InChIInChI=1S/C26H21F3N6O3S.C25H20FN5O.C19H18FN3OS.C19H18FN3/c1-34-13-19(12-33-34)16-2-3-18(21(28)8-16)14-35-15-24(25-22(29)9-20(27)10-23(25)35)39(37,38)7-6-30-26(36)17-4-5-31-32-11-17;1-30-14-19(12-28-30)17-8-9-18(23(26)11-17)15-31-16-22(21-6-2-3-7-24(21)31)25(32)29-20-5-4-10-27-13-20;1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-25(24)19-5-3-2-4-18(19)23;1-22-10-18(9-21-22)14-6-7-17(19(20)8-14)13-23-11-15-4-2-3-5-16(15)12-23/h2-5,8-13,15H,6-7,14H2,1H3,(H,30,36);2-14,16H,15H2,1H3,(H,29,32);2-7,10-12H,8-9,13H2,1H3;2-10H,11-13H2,1H3
InChIKeyAYSHSHLSCZMEPB-UHFFFAOYSA-N
XLogP15.47
TPSA235.70 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms119
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.83
LogP ≤ 515.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide with MolForge

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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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide (CID 157272613) is N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide is Cn1cc(-c2ccc(CN3CCS(=O)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(CN3Cc4ccccc4C3)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(C(=O)Nc4cccnc4)c4ccccc43)c(F)c2)cn1.Cn1cc(-c2ccc(Cn3cc(S(=O)(=O)CCNC(=O)c4ccnnc4)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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide?
The InChIKey is AYSHSHLSCZMEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S.C25H20FN5O.C19H18FN3OS.C19H18FN3/c1-34-13-19(12-33-34)16-2-3-18(21(28)8-16)14-35-15-24(25-22(29)9-20(27)10-23(25)35)39(37,38)7-6-30-26(36)17-4-5-31-32-11-17;1-30-14-19(12-28-30)17-8-9-18(23(26)11-17)15-31-16-22(21-6-2-3-7-24(21)31)25(32)29-20-5-4-10-27-13-20;1-22-12-16(11-21-22)14-6-7-15(17(20)10-14)13-23-8-9-25(24)19-5-3-2-4-18(19)23;1-22-10-18(9-21-22)14-6-7-17(19(20)8-14)13-23-11-15-4-2-3-5-16(15)12-23/h2-5,8-13,15H,6-7,14H2,1H3,(H,30,36);2-14,16H,15H2,1H3,(H,29,32);2-7,10-12H,8-9,13H2,1H3;2-10H,11-13H2,1H3.
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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide?
N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]pyridazine-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide has a molecular weight of 1642.83 g/mol, XLogP of 15.47, 19 rotatable bonds, 2 hydrogen bond donors, and 20 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-4-carboxamide;2-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole;4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-1λ4,4-benzothiazine 1-oxide;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-pyridin-3-ylindole-3-carboxamide is sourced from PubChem (CID 157272613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).