bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine

C45H42ClF6N13O4S13 — CID 157475018

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine (PubChem CID 157475018) has the molecular formula C45H42ClF6N13O4S13 and a molecular weight of 1395.23 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

• Compound Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine
• PubChem CID: 157475018
• Molecular Formula: C45H42ClF6N13O4S13
• Molecular Weight: 1395.23 g/mol
• Exact Mass: 1392.94
• IUPAC Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3cn(C)nc3C(F)(F)F)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.Cn1cc(N)c(C(F)(F)F)n1.S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C23H21F3N6O2.C17H15ClN4O2.C5H6F3N3.S13/c1-10-19(11(2)34-31-10)15-7-16-14(8-18(15)33-5)20-17(27-12(3)28-22(20)29-16)6-13-9-32(4)30-21(13)23(24,25)26;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-11-2-3(9)4(10-11)5(6,7)8;1-3-5-7-9-11-13-12-10-8-6-4-2/h7-9H,6H2,1-5H3,(H,27,28,29);5-6H,1-4H3,(H,19,20,21);2H,9H2,1H3
• InChIKey: BVMHBZIMFGKVFE-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 215.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.23
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine?

The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine (CID 157475018) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine.

What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine?

The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3cn(C)nc3C(F)(F)F)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.Cn1cc(N)c(C(F)(F)F)n1.S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine?

The InChIKey is BVMHBZIMFGKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C17H15ClN4O2.C5H6F3N3.S13/c1-10-19(11(2)34-31-10)15-7-16-14(8-18(15)33-5)20-17(27-12(3)28-22(20)29-16)6-13-9-32(4)30-21(13)23(24,25)26;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-11-2-3(9)4(10-11)5(6,7)8;1-3-5-7-9-11-13-12-10-8-6-4-2/h7-9H,6H2,1-5H3,(H,27,28,29);5-6H,1-4H3,(H,19,20,21);2H,9H2,1H3;.

What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine?

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 1395.23 g/mol, XLogP of 10.39, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;1-methyl-3-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 157475018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).