cis-(1R,2S)-2-N-[5-(difluoromethyl)-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

C32H28F8N6O4S — CID 118274749

IUPACcis-(1R,2S)-2-N-[5-(difluoromethyl)-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(F)F)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/C30H27F5N6O2S.C2HF3O2/c1-16-6-9-18(10-7-16)44(42,43)41-15-22(19-11-8-17(12-25(19)41)30(33,34)35)20-13-37-27(28(31)32)21-14-38-29(40-26(20)21)39-24-5-3-2-4-23(24)36;3-2(4,5)1(6)7/h6-15,23-24,28H,2-5,36H2,1H3,(H,38,39,40);(H,6,7)/t23-,24+;/m1./s1
InChIKeyJPYPVTFXYHQFPM-ITNPDYSASA-N
MW744.67 g/mol
LogP7.46
Rot. Bonds6

About cis-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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 118274749) has the molecular formula C32H28F8N6O4S and a molecular weight of 744.67 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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 CID118274749
Molecular FormulaC32H28F8N6O4S
Molecular Weight744.67 g/mol
Exact Mass744.18
IUPAC Namecis-(1R,2S)-2-N-[5-(difluoromethyl)-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(F)F)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/C30H27F5N6O2S.C2HF3O2/c1-16-6-9-18(10-7-16)44(42,43)41-15-22(19-11-8-17(12-25(19)41)30(33,34)35)20-13-37-27(28(31)32)21-14-38-29(40-26(20)21)39-24-5-3-2-4-23(24)36;3-2(4,5)1(6)7/h6-15,23-24,28H,2-5,36H2,1H3,(H,38,39,40);(H,6,7)/t23-,24+;/m1./s1
InChIKeyJPYPVTFXYHQFPM-ITNPDYSASA-N
XLogP7.46
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2S)-2-N-[5-(difluoromethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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 118274749) is cis-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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(F)F)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-(1R,2S)-2-N-[5-(difluoromethyl)-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 JPYPVTFXYHQFPM-ITNPDYSASA-N. The full InChI is InChI=1S/C30H27F5N6O2S.C2HF3O2/c1-16-6-9-18(10-7-16)44(42,43)41-15-22(19-11-8-17(12-25(19)41)30(33,34)35)20-13-37-27(28(31)32)21-14-38-29(40-26(20)21)39-24-5-3-2-4-23(24)36;3-2(4,5)1(6)7/h6-15,23-24,28H,2-5,36H2,1H3,(H,38,39,40);(H,6,7)/t23-,24+;/m1./s1.
What are the key properties of cis-(1R,2S)-2-N-[5-(difluoromethyl)-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-(1R,2S)-2-N-[5-(difluoromethyl)-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 744.67 g/mol, XLogP of 7.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[5-(difluoromethyl)-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 118274749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).