2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane

C35H34Cl2F2N8O7 — CID 165094355

About 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane

2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane (PubChem CID 165094355) has the molecular formula C35H34Cl2F2N8O7 and a molecular weight of 787.61 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;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane.

Molecular Properties

• Compound Name: 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane
• PubChem CID: 165094355
• Molecular Formula: C35H34Cl2F2N8O7
• Molecular Weight: 787.61 g/mol
• Exact Mass: 786.19
• IUPAC Name: 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane
• SMILES: C.CC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl.CC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21
• InChI: InChI=1S/C17H16ClFN4O4.C17H14ClFN4O3.CH4/c1-8(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;1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16;/h2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25);2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22);1H4
• InChIKey: XGAIJMMBTBMFFQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 212.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane?

The IUPAC name of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane (CID 165094355) is 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;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;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane?

The canonical SMILES for 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane is C.CC(Oc1cnc2[nH]cc(C(=O)O)c2n1)c1c(OCCN)ccc(F)c1Cl.CC1Oc2cnc3[nH]cc(c3n2)C(=O)NCCOc2ccc(F)c(Cl)c21.

What is the InChIKey of 2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane?

The InChIKey is XGAIJMMBTBMFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4.C17H14ClFN4O3.CH4/c1-8(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;1-8-13-11(3-2-10(19)14(13)18)25-5-4-20-17(24)9-6-21-16-15(9)23-12(26-8)7-22-16;/h2-3,6-8H,4-5,20H2,1H3,(H,21,22)(H,24,25);2-3,6-8H,4-5H2,1H3,(H,20,24)(H,21,22);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;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane?

2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane has a molecular weight of 787.61 g/mol, XLogP of 6.57, 7 rotatable bonds, 5 hydrogen bond donors, and 11 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;5-chloro-6-fluoro-3-methyl-2,10-dioxa-13,17,19,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(20),4(9),5,7,15,18,21-heptaen-14-one;methane is sourced from PubChem (CID 165094355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).