2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane

C73H95Cl5F3N11O16Si — CID 159002012

About 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane

2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane (PubChem CID 159002012) has the molecular formula C73H95Cl5F3N11O16Si and a molecular weight of 1644.97 g/mol. Its IUPAC name is 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane.

Molecular Properties

• Compound Name: 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane
• PubChem CID: 159002012
• Molecular Formula: C73H95Cl5F3N11O16Si
• Molecular Weight: 1644.97 g/mol
• Exact Mass: 1641.51
• IUPAC Name: 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane
• SMILES: C.C.C.C.CC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl.CC(Oc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl.CC1Oc2ccc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.ClCCl
• InChI: InChI=1S/C33H46ClFN4O9Si.C18H15ClFN3O3.C17H16ClFN4O4.CH2Cl2.4CH4/c1-20(46-24-17-36-28-27(37-24)21(29(40)41)18-38(28)19-44-15-16-49(8,9)10)25-23(12-11-22(35)26(25)34)45-14-13-39(30(42)47-32(2,3)4)31(43)48-33(5,6)7;1-9-15-13(4-2-11(20)16(15)19)25-7-6-21-18(24)10-8-22-12-3-5-14(26-9)23-17(10)12;1-8(13-11(26-5-4-20)3-2-10(19)14(13)18)27-12-7-22-16-15(23-12)9(6-21-16)17(24)25;2-1-3;;;;/h11-12,17-18,20H,13-16,19H2,1-10H3,(H,40,41);2-5,8-9,22H,6-7H2,1H3,(H,21,24);2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25);1H2;4*1H4
• InChIKey: JRLKAFUKNACEJT-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 351.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.97
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane?

The IUPAC name of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane (CID 159002012) is 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane.

What is the SMILES notation for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane?

The canonical SMILES for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane is C.C.C.C.CC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl.CC(Oc1cnc2c(n1)c(C(=O)O)cn2COCC[Si](C)(C)C)c1c(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc(F)c1Cl.CC1Oc2ccc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.ClCCl.

What is the InChIKey of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane?

The InChIKey is JRLKAFUKNACEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClFN4O9Si.C18H15ClFN3O3.C17H16ClFN4O4.CH2Cl2.4CH4/c1-20(46-24-17-36-28-27(37-24)21(29(40)41)18-38(28)19-44-15-16-49(8,9)10)25-23(12-11-22(35)26(25)34)45-14-13-39(30(42)47-32(2,3)4)31(43)48-33(5,6)7;1-9-15-13(4-2-11(20)16(15)19)25-7-6-21-18(24)10-8-22-12-3-5-14(26-9)23-17(10)12;1-8(13-11(26-5-4-20)3-2-10(19)14(13)18)27-12-7-22-16-15(23-12)9(6-21-16)17(24)25;2-1-3;;;;/h11-12,17-18,20H,13-16,19H2,1-10H3,(H,40,41);2-5,8-9,22H,6-7H2,1H3,(H,21,24);2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25);1H2;4*1H4.

What are the key properties of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane?

2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane has a molecular weight of 1644.97 g/mol, XLogP of 18.43, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;2-[1-[6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-chloro-3-fluorophenyl]ethoxy]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,21-triazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,18(22),19-heptaen-14-one;dichloromethane;methane is sourced from PubChem (CID 159002012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).