cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine

C31H26ClF6N7O2S — CID 140961512

About cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 140961512) has the molecular formula C31H26ClF6N7O2S and a molecular weight of 710.10 g/mol. Its IUPAC name is cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
• PubChem CID: 140961512
• Molecular Formula: C31H26ClF6N7O2S
• Molecular Weight: 710.10 g/mol
• Exact Mass: 709.15
• IUPAC Name: cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](Nc5cc(C(F)(F)F)nc(Cl)n5)C4)n3)c3cc(F)cc(F)c32)cc1
• InChI: InChI=1S/C31H26ClF6N7O2S/c1-15-6-8-20(9-7-15)48(46,47)45-14-22(21-10-17(33)11-23(34)27(21)45)28-39-16(2)26(35)29(44-28)41-19-5-3-4-18(12-19)40-25-13-24(31(36,37)38)42-30(32)43-25/h6-11,13-14,18-19H,3-5,12H2,1-2H3,(H,39,41,44)(H,40,42,43)/t18-,19+/m0/s1
• InChIKey: LBPTXHXMTKKSDS-RBUKOAKNSA-N
• XLogP: 7.67
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.10
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?

The IUPAC name of cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine (CID 140961512) is cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?

The canonical SMILES for cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](Nc5cc(C(F)(F)F)nc(Cl)n5)C4)n3)c3cc(F)cc(F)c32)cc1.

What is the InChIKey of cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?

The InChIKey is LBPTXHXMTKKSDS-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H26ClF6N7O2S/c1-15-6-8-20(9-7-15)48(46,47)45-14-22(21-10-17(33)11-23(34)27(21)45)28-39-16(2)26(35)29(44-28)41-19-5-3-4-18(12-19)40-25-13-24(31(36,37)38)42-30(32)43-25/h6-11,13-14,18-19H,3-5,12H2,1-2H3,(H,39,41,44)(H,40,42,43)/t18-,19+/m0/s1.

What are the key properties of cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine?

cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 710.10 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 140961512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).