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

C34H30Cl2F2N8O7 — CID 158925655

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

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 (PubChem CID 158925655) has the molecular formula C34H30Cl2F2N8O7 and a molecular weight of 771.56 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.

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
• PubChem CID: 158925655
• Molecular Formula: C34H30Cl2F2N8O7
• Molecular Weight: 771.56 g/mol
• Exact Mass: 770.16
• 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
• SMILES: 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/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)
• InChIKey: JIKGHCGMQGKFCX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 212.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.56
LogP ≤ 5	5.94
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?

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 (CID 158925655) 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.

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?

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 is 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?

The InChIKey is JIKGHCGMQGKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4.C17H14ClFN4O3/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).

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?

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 has a molecular weight of 771.56 g/mol, XLogP of 5.94, 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 is sourced from PubChem (CID 158925655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).