4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile

C26H29F2N7O3S — CID 178052366

About 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile

4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile (PubChem CID 178052366) has the molecular formula C26H29F2N7O3S and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
• PubChem CID: 178052366
• Molecular Formula: C26H29F2N7O3S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.20
• IUPAC Name: 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
• SMILES: C=C1CN(c2ncnc3c2C(C)(C)CN3c2cc(C(F)F)c(C#N)cn2)[C@@H](C)CN1C(=O)[C@]1(C)CCS1(=O)=O
• InChI: InChI=1S/C26H29F2N7O3S/c1-15-12-34(24(36)26(5)6-7-39(26,37)38)16(2)11-33(15)22-20-23(32-14-31-22)35(13-25(20,3)4)19-8-18(21(27)28)17(9-29)10-30-19/h8,10,14-15,21H,2,6-7,11-13H2,1,3-5H3/t15-,26-/m0/s1
• InChIKey: XKESKTPRILUWPB-HAWMADMCSA-N
• XLogP: 3.24
• TPSA: 123.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile?

The IUPAC name of 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile (CID 178052366) is 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile?

The canonical SMILES for 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile is C=C1CN(c2ncnc3c2C(C)(C)CN3c2cc(C(F)F)c(C#N)cn2)[C@@H](C)CN1C(=O)[C@]1(C)CCS1(=O)=O.

What is the InChIKey of 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile?

The InChIKey is XKESKTPRILUWPB-HAWMADMCSA-N. The full InChI is InChI=1S/C26H29F2N7O3S/c1-15-12-34(24(36)26(5)6-7-39(26,37)38)16(2)11-33(15)22-20-23(32-14-31-22)35(13-25(20,3)4)19-8-18(21(27)28)17(9-29)10-30-19/h8,10,14-15,21H,2,6-7,11-13H2,1,3-5H3/t15-,26-/m0/s1.

What are the key properties of 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile?

4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile has a molecular weight of 557.63 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 178052366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).