[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate

C29H31Cl2F3N8O3 — CID 134339507

IUPAC[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCCC4CCC(N)=O)[C@H](COC(=O)C(F)(F)F)C3)nc21
InChIInChI=1S/C29H31Cl2F3N8O3/c1-16(20-6-4-18(30)11-21(20)31)42-27-26(22(12-35)39-42)37-13-25(38-27)40-10-8-23(17(14-40)15-45-28(44)29(32,33)34)41-9-2-3-19(41)5-7-24(36)43/h4,6,11,13,16-17,19,23H,2-3,5,7-10,14-15H2,1H3,(H2,36,43)/t16-,17+,19?,23+/m1/s1
InChIKeyQFKGRVQKWHQPQJ-VQVSVVCGSA-N
MW667.52 g/mol
LogP4.64
Rot. Bonds9

About [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate

[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 134339507) has the molecular formula C29H31Cl2F3N8O3 and a molecular weight of 667.52 g/mol. Its IUPAC name is [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
PubChem CID134339507
Molecular FormulaC29H31Cl2F3N8O3
Molecular Weight667.52 g/mol
Exact Mass666.18
IUPAC Name[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCCC4CCC(N)=O)[C@H](COC(=O)C(F)(F)F)C3)nc21
InChIInChI=1S/C29H31Cl2F3N8O3/c1-16(20-6-4-18(30)11-21(20)31)42-27-26(22(12-35)39-42)37-13-25(38-27)40-10-8-23(17(14-40)15-45-28(44)29(32,33)34)41-9-2-3-19(41)5-7-24(36)43/h4,6,11,13,16-17,19,23H,2-3,5,7-10,14-15H2,1H3,(H2,36,43)/t16-,17+,19?,23+/m1/s1
InChIKeyQFKGRVQKWHQPQJ-VQVSVVCGSA-N
XLogP4.64
TPSA143.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate (CID 134339507) is [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCCC4CCC(N)=O)[C@H](COC(=O)C(F)(F)F)C3)nc21.
What is the InChIKey of [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is QFKGRVQKWHQPQJ-VQVSVVCGSA-N. The full InChI is InChI=1S/C29H31Cl2F3N8O3/c1-16(20-6-4-18(30)11-21(20)31)42-27-26(22(12-35)39-42)37-13-25(38-27)40-10-8-23(17(14-40)15-45-28(44)29(32,33)34)41-9-2-3-19(41)5-7-24(36)43/h4,6,11,13,16-17,19,23H,2-3,5,7-10,14-15H2,1H3,(H2,36,43)/t16-,17+,19?,23+/m1/s1.
What are the key properties of [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate?
[(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 667.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-3-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 134339507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).