4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide

C21H28F2N6O3S — CID 123668531

About 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide

4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide (PubChem CID 123668531) has the molecular formula C21H28F2N6O3S and a molecular weight of 482.56 g/mol. Its IUPAC name is 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide
• PubChem CID: 123668531
• Molecular Formula: C21H28F2N6O3S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.19
• IUPAC Name: 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide
• SMILES: O=C(NS(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2)C1CCC(CF)(CF)CC1
• InChI: InChI=1S/C21H28F2N6O3S/c22-11-20(12-23)4-1-15(2-5-20)19(30)27-33(31,32)29-10-9-28(13-21(29)6-7-21)18-16-3-8-24-17(16)25-14-26-18/h3,8,14-15H,1-2,4-7,9-13H2,(H,27,30)(H,24,25,26)
• InChIKey: IIXJRCYWCADKTJ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide (CID 123668531) is 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide is O=C(NS(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2)C1CCC(CF)(CF)CC1.

What is the InChIKey of 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide?

The InChIKey is IIXJRCYWCADKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O3S/c22-11-20(12-23)4-1-15(2-5-20)19(30)27-33(31,32)29-10-9-28(13-21(29)6-7-21)18-16-3-8-24-17(16)25-14-26-18/h3,8,14-15H,1-2,4-7,9-13H2,(H,27,30)(H,24,25,26).

What are the key properties of 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide?

4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).