1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C34H32ClF5N8O6 — CID 154943320

IUPAC1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCC(C(=O)O)C6)CC5)c(Cl)c4)nccn23)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31ClF2N8O4.C2HF3O2/c33-24-17-21(1-2-22(24)31(44)42-14-12-40(13-15-42)10-11-41-8-5-20(19-41)32(45)46)39-29-30-38-18-25(43(30)9-7-37-29)23-3-4-26(47-16-6-36)28(35)27(23)34;3-2(4,5)1(6)7/h1-4,7,9,17-18,20H,5,8,10-16,19H2,(H,37,39)(H,45,46);(H,6,7)
InChIKeyUPEVZRBMDQHGJT-UHFFFAOYSA-N
MW779.12 g/mol
LogP4.77
Rot. Bonds10

About 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154943320) has the molecular formula C34H32ClF5N8O6 and a molecular weight of 779.12 g/mol. Its IUPAC name is 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154943320
Molecular FormulaC34H32ClF5N8O6
Molecular Weight779.12 g/mol
Exact Mass778.21
IUPAC Name1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCC(C(=O)O)C6)CC5)c(Cl)c4)nccn23)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31ClF2N8O4.C2HF3O2/c33-24-17-21(1-2-22(24)31(44)42-14-12-40(13-15-42)10-11-41-8-5-20(19-41)32(45)46)39-29-30-38-18-25(43(30)9-7-37-29)23-3-4-26(47-16-6-36)28(35)27(23)34;3-2(4,5)1(6)7/h1-4,7,9,17-18,20H,5,8,10-16,19H2,(H,37,39)(H,45,46);(H,6,7)
InChIKeyUPEVZRBMDQHGJT-UHFFFAOYSA-N
XLogP4.77
TPSA176.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.12
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154943320) is 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCC(C(=O)O)C6)CC5)c(Cl)c4)nccn23)c(F)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UPEVZRBMDQHGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N8O4.C2HF3O2/c33-24-17-21(1-2-22(24)31(44)42-14-12-40(13-15-42)10-11-41-8-5-20(19-41)32(45)46)39-29-30-38-18-25(43(30)9-7-37-29)23-3-4-26(47-16-6-36)28(35)27(23)34;3-2(4,5)1(6)7/h1-4,7,9,17-18,20H,5,8,10-16,19H2,(H,37,39)(H,45,46);(H,6,7).
What are the key properties of 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 779.12 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154943320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).