ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate

C36H34F3N5O6S — CID 129181783

About ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate

ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate (PubChem CID 129181783) has the molecular formula C36H34F3N5O6S and a molecular weight of 721.76 g/mol. Its IUPAC name is ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate
• PubChem CID: 129181783
• Molecular Formula: C36H34F3N5O6S
• Molecular Weight: 721.76 g/mol
• Exact Mass: 721.22
• IUPAC Name: ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc(N[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C2)c1F
• InChI: InChI=1S/C36H34F3N5O6S/c1-3-49-35(45)31-30(39)34(40-24-10-7-11-25(18-24)41-36(46)50-20-22-8-5-4-6-9-22)43-33(42-31)28-19-44(32-27(28)16-23(37)17-29(32)38)51(47,48)26-14-12-21(2)13-15-26/h4-6,8-9,12-17,19,24-25H,3,7,10-11,18,20H2,1-2H3,(H,41,46)(H,40,42,43)/t24-,25+/m1/s1
• InChIKey: XGMWFZJWUFKMOJ-RPBOFIJWSA-N
• XLogP: 6.89
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate?

The IUPAC name of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate (CID 129181783) is ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3c(F)cc(F)cc23)nc(N[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C2)c1F.

What is the InChIKey of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate?

The InChIKey is XGMWFZJWUFKMOJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C36H34F3N5O6S/c1-3-49-35(45)31-30(39)34(40-24-10-7-11-25(18-24)41-36(46)50-20-22-8-5-4-6-9-22)43-33(42-31)28-19-44(32-27(28)16-23(37)17-29(32)38)51(47,48)26-14-12-21(2)13-15-26/h4-6,8-9,12-17,19,24-25H,3,7,10-11,18,20H2,1-2H3,(H,41,46)(H,40,42,43)/t24-,25+/m1/s1.

What are the key properties of ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate?

ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate has a molecular weight of 721.76 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-[[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 129181783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).