cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid

C32H30F6N6O4S — CID 90037229

IUPACcis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc(C)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)c3ccc(C(F)(F)F)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S.C2HF3O2/c1-17-7-10-20(11-8-17)42(40,41)39-16-24(21-12-9-19(13-27(21)39)30(31,32)33)23-15-35-18(2)22-14-36-29(38-28(22)23)37-26-6-4-3-5-25(26)34;3-2(4,5)1(6)7/h7-16,25-26H,3-6,34H2,1-2H3,(H,36,37,38);(H,6,7)/t25-,26+;/m0./s1
InChIKeyKIQGVPSWWMYBQU-ZDGKEXRSSA-N
MW708.69 g/mol
LogP6.83
Rot. Bonds5

About cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid

cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90037229) has the molecular formula C32H30F6N6O4S and a molecular weight of 708.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID90037229
Molecular FormulaC32H30F6N6O4S
Molecular Weight708.69 g/mol
Exact Mass708.20
IUPAC Namecis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnc(C)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)c3ccc(C(F)(F)F)cc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29F3N6O2S.C2HF3O2/c1-17-7-10-20(11-8-17)42(40,41)39-16-24(21-12-9-19(13-27(21)39)30(31,32)33)23-15-35-18(2)22-14-36-29(38-28(22)23)37-26-6-4-3-5-25(26)34;3-2(4,5)1(6)7/h7-16,25-26H,3-6,34H2,1-2H3,(H,36,37,38);(H,6,7)/t25-,26+;/m0./s1
InChIKeyKIQGVPSWWMYBQU-ZDGKEXRSSA-N
XLogP6.83
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 90037229) is cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cnc(C)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)c3ccc(C(F)(F)F)cc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is KIQGVPSWWMYBQU-ZDGKEXRSSA-N. The full InChI is InChI=1S/C30H29F3N6O2S.C2HF3O2/c1-17-7-10-20(11-8-17)42(40,41)39-16-24(21-12-9-19(13-27(21)39)30(31,32)33)23-15-35-18(2)22-14-36-29(38-28(22)23)37-26-6-4-3-5-25(26)34;3-2(4,5)1(6)7/h7-16,25-26H,3-6,34H2,1-2H3,(H,36,37,38);(H,6,7)/t25-,26+;/m0./s1.
What are the key properties of cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid?
cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 708.69 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-[5-methyl-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90037229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).