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

C29H25ClF3N7O2S — CID 130270366

IUPACcis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C29H25ClF3N7O2S/c1-16-5-7-20(8-6-16)43(41,42)40-15-22(21-11-17(31)12-23(32)26(21)40)27-35-14-24(33)28(39-27)37-19-4-2-3-18(13-19)36-25-9-10-34-29(30)38-25/h5-12,14-15,18-19H,2-4,13H2,1H3,(H,34,36,38)(H,35,37,39)/t18-,19+/m0/s1
InChIKeyTWCRFRJLKAEBSC-RBUKOAKNSA-N
MW628.08 g/mol
LogP6.34
Rot. Bonds7

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

cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 130270366) has the molecular formula C29H25ClF3N7O2S and a molecular weight of 628.08 g/mol. Its IUPAC name is cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID130270366
Molecular FormulaC29H25ClF3N7O2S
Molecular Weight628.08 g/mol
Exact Mass627.14
IUPAC Namecis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C29H25ClF3N7O2S/c1-16-5-7-20(8-6-16)43(41,42)40-15-22(21-11-17(31)12-23(32)26(21)40)27-35-14-24(33)28(39-27)37-19-4-2-3-18(13-19)36-25-9-10-34-29(30)38-25/h5-12,14-15,18-19H,2-4,13H2,1H3,(H,34,36,38)(H,35,37,39)/t18-,19+/m0/s1
InChIKeyTWCRFRJLKAEBSC-RBUKOAKNSA-N
XLogP6.34
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (CID 130270366) is cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5ccnc(Cl)n5)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is TWCRFRJLKAEBSC-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H25ClF3N7O2S/c1-16-5-7-20(8-6-16)43(41,42)40-15-22(21-11-17(31)12-23(32)26(21)40)27-35-14-24(33)28(39-27)37-19-4-2-3-18(13-19)36-25-9-10-34-29(30)38-25/h5-12,14-15,18-19H,2-4,13H2,1H3,(H,34,36,38)(H,35,37,39)/t18-,19+/m0/s1.
What are the key properties of cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 628.08 g/mol, XLogP of 6.34, 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-chloropyrimidin-4-yl)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 130270366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).