tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)

C96H99F12N27O15 — CID 158925677

About tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)

tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid) (PubChem CID 158925677) has the molecular formula C96H99F12N27O15 and a molecular weight of 2099.00 g/mol. Its IUPAC name is tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid).

Molecular Properties

• Compound Name: tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)
• PubChem CID: 158925677
• Molecular Formula: C96H99F12N27O15
• Molecular Weight: 2099.00 g/mol
• Exact Mass: 2097.76
• IUPAC Name: tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)
• SMILES: CCCCC(=O)O.CCCCC(=O)O.CCCCC(=O)O.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/3C26H23F4N9O.3C5H10O2.3CO2/c3*27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;3*1-2-3-4-5(6)7;3*2-1-3/h3*1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);3*2-4H2,1H3,(H,6,7)
• InChIKey: JIKHHVKPPHQFHB-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 573.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.00
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)?

The IUPAC name of tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid) (CID 158925677) is tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid).

What is the SMILES notation for tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)?

The canonical SMILES for tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid) is CCCCC(=O)O.CCCCC(=O)O.CCCCC(=O)O.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)?

The InChIKey is JIKHHVKPPHQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H23F4N9O.3C5H10O2.3CO2/c3*27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;3*1-2-3-4-5(6)7;3*2-1-3/h3*1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);3*2-4H2,1H3,(H,6,7);;;.

What are the key properties of tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)?

tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid) has a molecular weight of 2099.00 g/mol, XLogP of 12.84, 24 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid) is sourced from PubChem (CID 158925677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).