3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane

C79H84F3N9O9S2 — CID 158718422

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane
SMILESC.O=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.O=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.S.S
InChIInChI=1S/C28H28FN3O3.2C25H24FN3O3.CH4.2H2S/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34;26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15;26-18-1-3-19(4-2-18)29-22-11-17-13-27-28-21(17)12-20(22)23(15-9-16(10-15)25(30)31)24(29)14-5-7-32-8-6-14;;;/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34);1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31);1-4,11-16H,5-10H2,(H,27,28)(H,30,31);1H4;2*1H2
InChIKeyIJPNONIJFHVXOV-UHFFFAOYSA-N
MW1424.72 g/mol
LogP16.83
Rot. Bonds13

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane (PubChem CID 158718422) has the molecular formula C79H84F3N9O9S2 and a molecular weight of 1424.72 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane
PubChem CID158718422
Molecular FormulaC79H84F3N9O9S2
Molecular Weight1424.72 g/mol
Exact Mass1423.58
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane
SMILESC.O=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.O=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.S.S
InChIInChI=1S/C28H28FN3O3.2C25H24FN3O3.CH4.2H2S/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34;26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15;26-18-1-3-19(4-2-18)29-22-11-17-13-27-28-21(17)12-20(22)23(15-9-16(10-15)25(30)31)24(29)14-5-7-32-8-6-14;;;/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34);1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31);1-4,11-16H,5-10H2,(H,27,28)(H,30,31);1H4;2*1H2
InChIKeyIJPNONIJFHVXOV-UHFFFAOYSA-N
XLogP16.83
TPSA240.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.72
LogP ≤ 516.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane (CID 158718422) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane is C.O=C(O)C1(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.O=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.O=C(O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.S.S.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane?
The InChIKey is IJPNONIJFHVXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3.2C25H24FN3O3.CH4.2H2S/c29-20-1-3-21(4-2-20)32-24-9-17-15-30-31-23(17)10-22(24)25(26(32)16-5-7-35-8-6-16)18-11-28(12-18)13-19(14-28)27(33)34;26-17-1-3-18(4-2-17)29-22-11-16-14-27-28-21(16)12-19(22)20(13-25(7-8-25)24(30)31)23(29)15-5-9-32-10-6-15;26-18-1-3-19(4-2-18)29-22-11-17-13-27-28-21(17)12-20(22)23(15-9-16(10-15)25(30)31)24(29)14-5-7-32-8-6-14;;;/h1-4,9-10,15-16,18-19H,5-8,11-14H2,(H,30,31)(H,33,34);1-4,11-12,14-15H,5-10,13H2,(H,27,28)(H,30,31);1-4,11-16H,5-10H2,(H,27,28)(H,30,31);1H4;2*1H2.
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane has a molecular weight of 1424.72 g/mol, XLogP of 16.83, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxylic acid;1-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid;6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid;methane;sulfane is sourced from PubChem (CID 158718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).