cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine

C30H28F3N7O2S — CID 140961511

IUPACcis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(C)n5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C30H28F3N7O2S/c1-17-6-8-22(9-7-17)43(41,42)40-16-24(23-12-19(31)13-25(32)28(23)40)29-35-15-26(33)30(39-29)38-21-5-3-4-20(14-21)37-27-10-11-34-18(2)36-27/h6-13,15-16,20-21H,3-5,14H2,1-2H3,(H,34,36,37)(H,35,38,39)/t20-,21+/m0/s1
InChIKeyAGKIKAAUDJJWSZ-LEWJYISDSA-N
MW607.66 g/mol
LogP5.99
Rot. Bonds7

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

cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine (PubChem CID 140961511) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine
PubChem CID140961511
Molecular FormulaC30H28F3N7O2S
Molecular Weight607.66 g/mol
Exact Mass607.20
IUPAC Namecis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(C)n5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C30H28F3N7O2S/c1-17-6-8-22(9-7-17)43(41,42)40-16-24(23-12-19(31)13-25(32)28(23)40)29-35-15-26(33)30(39-29)38-21-5-3-4-20(14-21)37-27-10-11-34-18(2)36-27/h6-13,15-16,20-21H,3-5,14H2,1-2H3,(H,34,36,37)(H,35,38,39)/t20-,21+/m0/s1
InChIKeyAGKIKAAUDJJWSZ-LEWJYISDSA-N
XLogP5.99
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine (CID 140961511) is cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(C)n5)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine?
The InChIKey is AGKIKAAUDJJWSZ-LEWJYISDSA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-17-6-8-22(9-7-17)43(41,42)40-16-24(23-12-19(31)13-25(32)28(23)40)29-35-15-26(33)30(39-29)38-21-5-3-4-20(14-21)37-27-10-11-34-18(2)36-27/h6-13,15-16,20-21H,3-5,14H2,1-2H3,(H,34,36,37)(H,35,38,39)/t20-,21+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine has a molecular weight of 607.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]-3-N-(2-methylpyrimidin-4-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 140961511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).