2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C128H141B3Cl3F3N16O18S — CID 157204313

About 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157204313) has the molecular formula C128H141B3Cl3F3N16O18S and a molecular weight of 2419.49 g/mol. Its IUPAC name is 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157204313
• Molecular Formula: C128H141B3Cl3F3N16O18S
• Molecular Weight: 2419.49 g/mol
• Exact Mass: 2416.96
• IUPAC Name: 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(-c4ncccn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OS(=O)(=O)C(F)(F)F)cc3n2C2CCC2)cc1)C1CC1.ClCCl.Clc1ncccn1
• InChI: InChI=1S/C31H36BN3O4.C29H27N5O2.C26H24F3N3O5S.C25H25N3O3.C12H24B2O4.C4H3ClN2.CH2Cl2/c1-19(20-9-10-20)37-29(36)34-23-14-11-21(12-15-23)28-26(18-33)25-16-13-22(17-27(25)35(28)24-7-6-8-24)32-38-30(2,3)31(4,5)39-32;1-18(19-6-7-19)36-29(35)33-22-11-8-20(9-12-22)27-25(17-30)24-13-10-21(28-31-14-3-15-32-28)16-26(24)34(27)23-4-2-5-23;1-15(16-5-6-16)36-25(33)31-18-9-7-17(8-10-18)24-22(14-30)21-12-11-20(37-38(34,35)26(27,28)29)13-23(21)32(24)19-3-2-4-19;1-15(16-5-6-16)31-25(30)27-18-9-7-17(8-10-18)24-22(14-26)21-12-11-20(29)13-23(21)28(24)19-3-2-4-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-6-2-1-3-7-4;2-1-3/h11-17,19-20,24H,6-10H2,1-5H3,(H,34,36);3,8-16,18-19,23H,2,4-7H2,1H3,(H,33,35);7-13,15-16,19H,2-6H2,1H3,(H,31,33);7-13,15-16,19,29H,2-6H2,1H3,(H,27,30);1-8H3;1-3H;1H2/t19-;18-;2*15-;;;/m1111.../s1
• InChIKey: AREATUUOAOLYDE-UUCWCCLBSA-N
• XLogP: 30.50
• TPSA: 438.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.49
LogP ≤ 5	30.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157204313) is 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(-c4ncccn4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1)C1CC1.C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OS(=O)(=O)C(F)(F)F)cc3n2C2CCC2)cc1)C1CC1.ClCCl.Clc1ncccn1.

What is the InChIKey of 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is AREATUUOAOLYDE-UUCWCCLBSA-N. The full InChI is InChI=1S/C31H36BN3O4.C29H27N5O2.C26H24F3N3O5S.C25H25N3O3.C12H24B2O4.C4H3ClN2.CH2Cl2/c1-19(20-9-10-20)37-29(36)34-23-14-11-21(12-15-23)28-26(18-33)25-16-13-22(17-27(25)35(28)24-7-6-8-24)32-38-30(2,3)31(4,5)39-32;1-18(19-6-7-19)36-29(35)33-22-11-8-20(9-12-22)27-25(17-30)24-13-10-21(28-31-14-3-15-32-28)16-26(24)34(27)23-4-2-5-23;1-15(16-5-6-16)36-25(33)31-18-9-7-17(8-10-18)24-22(14-30)21-12-11-20(37-38(34,35)26(27,28)29)13-23(21)32(24)19-3-2-4-19;1-15(16-5-6-16)31-25(30)27-18-9-7-17(8-10-18)24-22(14-26)21-12-11-20(29)13-23(21)28(24)19-3-2-4-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-4-6-2-1-3-7-4;2-1-3/h11-17,19-20,24H,6-10H2,1-5H3,(H,34,36);3,8-16,18-19,23H,2,4-7H2,1H3,(H,33,35);7-13,15-16,19H,2-6H2,1H3,(H,31,33);7-13,15-16,19,29H,2-6H2,1H3,(H,27,30);1-8H3;1-3H;1H2/t19-;18-;2*15-;;;/m1111.../s1.

What are the key properties of 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2419.49 g/mol, XLogP of 30.50, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyrimidine;[3-cyano-1-cyclobutyl-2-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]phenyl]indol-6-yl] trifluoromethanesulfonate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-ylindol-2-yl)phenyl]carbamate;[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]phenyl]carbamate;dichloromethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157204313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).