4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C112H130B2Cl2F16N28O9 — CID 159101107

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 159101107) has the molecular formula C112H130B2Cl2F16N28O9 and a molecular weight of 2408.96 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• PubChem CID: 159101107
• Molecular Formula: C112H130B2Cl2F16N28O9
• Molecular Weight: 2408.96 g/mol
• Exact Mass: 2406.99
• IUPAC Name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• SMILES: C.C.C.C.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(C3(CC#N)CN(C4CCN(C(=O)c5ccnc(C(F)(F)F)c5F)CC4)C3)c2)OC1(C)C.Cl.Clc1ncnc2[nH]ccc12.N#CC=C1CCC1.N#CC=C1CCC1.N#CC=C1CN(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=C1CCN(C(=O)c2ccnc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C26H31BF4N6O3.C26H23F4N9O.C17H16F4N4O.C12H10F4N2O2.C9H15BN2O2.C6H4ClN3.2C6H7N.4CH4.ClH/c1-23(2)24(3,4)40-27(39-23)17-13-34-37(14-17)25(8-9-32)15-36(16-25)18-6-11-35(12-7-18)22(38)19-5-10-33-21(20(19)28)26(29,30)31;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;18-14-13(2-6-23-15(14)17(19,20)21)16(26)24-7-3-12(4-8-24)25-9-11(10-25)1-5-22;13-9-8(1-4-17-10(9)12(14,15)16)11(20)18-5-2-7(19)3-6-18;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;7-5-4-1-2-8-6(4)10-3-9-5;2*7-5-4-6-2-1-3-6;;;;;/h5,10,13-14,18H,6-8,11-12,15-16H2,1-4H3;1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-2,6,12H,3-4,7-10H2;1,4H,2-3,5-6H2;5-6H,1-4H3,(H,11,12);1-3H,(H,8,9,10);2*4H,1-3H2;4*1H4;1H
• InChIKey: VSSUWSGNGKAMCJ-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 462.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2408.96
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 159101107) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is C.C.C.C.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(C3(CC#N)CN(C4CCN(C(=O)c5ccnc(C(F)(F)F)c5F)CC4)C3)c2)OC1(C)C.Cl.Clc1ncnc2[nH]ccc12.N#CC=C1CCC1.N#CC=C1CCC1.N#CC=C1CN(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=C1CCN(C(=O)c2ccnc(C(F)(F)F)c2F)CC1.

What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The InChIKey is VSSUWSGNGKAMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BF4N6O3.C26H23F4N9O.C17H16F4N4O.C12H10F4N2O2.C9H15BN2O2.C6H4ClN3.2C6H7N.4CH4.ClH/c1-23(2)24(3,4)40-27(39-23)17-13-34-37(14-17)25(8-9-32)15-36(16-25)18-6-11-35(12-7-18)22(38)19-5-10-33-21(20(19)28)26(29,30)31;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;18-14-13(2-6-23-15(14)17(19,20)21)16(26)24-7-3-12(4-8-24)25-9-11(10-25)1-5-22;13-9-8(1-4-17-10(9)12(14,15)16)11(20)18-5-2-7(19)3-6-18;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;7-5-4-1-2-8-6(4)10-3-9-5;2*7-5-4-6-2-1-3-6;;;;;/h5,10,13-14,18H,6-8,11-12,15-16H2,1-4H3;1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-2,6,12H,3-4,7-10H2;1,4H,2-3,5-6H2;5-6H,1-4H3,(H,11,12);1-3H,(H,8,9,10);2*4H,1-3H2;4*1H4;1H.

What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 2408.96 g/mol, XLogP of 19.75, 14 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;bis(2-cyclobutylideneacetonitrile);1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-one;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]azetidin-3-ylidene]acetonitrile;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;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 159101107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).