(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C24H24Cl2F3N7O3 — CID 135353168

IUPAC(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCN4C(=O)O)CC3)nc21
InChIInChI=1S/C24H24Cl2F3N7O3/c1-13(15-5-4-14(25)11-16(15)26)36-21-19(20(32-36)24(27,28)29)30-12-18(31-21)33-7-9-34(10-8-33)22(37)17-3-2-6-35(17)23(38)39/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,38,39)/t13?,17-/m1/s1
InChIKeyKZZNTXKKYKWYIN-LRHAYUFXSA-N
MW586.40 g/mol
LogP4.55
Rot. Bonds4

About (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 135353168) has the molecular formula C24H24Cl2F3N7O3 and a molecular weight of 586.40 g/mol. Its IUPAC name is (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID135353168
Molecular FormulaC24H24Cl2F3N7O3
Molecular Weight586.40 g/mol
Exact Mass585.13
IUPAC Name(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCN4C(=O)O)CC3)nc21
InChIInChI=1S/C24H24Cl2F3N7O3/c1-13(15-5-4-14(25)11-16(15)26)36-21-19(20(32-36)24(27,28)29)30-12-18(31-21)33-7-9-34(10-8-33)22(37)17-3-2-6-35(17)23(38)39/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,38,39)/t13?,17-/m1/s1
InChIKeyKZZNTXKKYKWYIN-LRHAYUFXSA-N
XLogP4.55
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 135353168) is (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCN4C(=O)O)CC3)nc21.
What is the InChIKey of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KZZNTXKKYKWYIN-LRHAYUFXSA-N. The full InChI is InChI=1S/C24H24Cl2F3N7O3/c1-13(15-5-4-14(25)11-16(15)26)36-21-19(20(32-36)24(27,28)29)30-12-18(31-21)33-7-9-34(10-8-33)22(37)17-3-2-6-35(17)23(38)39/h4-5,11-13,17H,2-3,6-10H2,1H3,(H,38,39)/t13?,17-/m1/s1.
What are the key properties of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 586.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135353168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).