3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide

C28H29Cl2N7O2 — CID 169147952

IUPAC3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
SMILESCN(CCC(N)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H29Cl2N7O2/c1-35(12-11-22(31)38)24-15-25(36-13-10-17(16-36)14-23(32)39)37-28(33-24)26(18-6-8-19(29)9-7-18)27(34-37)20-4-2-3-5-21(20)30/h2-9,15,17H,10-14,16H2,1H3,(H2,31,38)(H2,32,39)/t17-/m1/s1
InChIKeyWPRWZXOBUDAHJG-QGZVFWFLSA-N
MW566.49 g/mol
LogP4.38
Rot. Bonds9

About 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide

3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide (PubChem CID 169147952) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide.

Molecular Properties

Compound Name3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
PubChem CID169147952
Molecular FormulaC28H29Cl2N7O2
Molecular Weight566.49 g/mol
Exact Mass565.18
IUPAC Name3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
SMILESCN(CCC(N)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H29Cl2N7O2/c1-35(12-11-22(31)38)24-15-25(36-13-10-17(16-36)14-23(32)39)37-28(33-24)26(18-6-8-19(29)9-7-18)27(34-37)20-4-2-3-5-21(20)30/h2-9,15,17H,10-14,16H2,1H3,(H2,31,38)(H2,32,39)/t17-/m1/s1
InChIKeyWPRWZXOBUDAHJG-QGZVFWFLSA-N
XLogP4.38
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169148025
2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 169148069
3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide
CID 169148032
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
CID 169148065
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
CID 169148084
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
CID 21083691
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide
CID 169147961
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol
CID 169148079
7-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 21083721
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 10053204
1-[7-(2-chlorophenyl)-2-methyl-8-(4-methylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
CID 69212692
1-[7-(2-chlorophenyl)-4-methyl-8-(4-methylphenyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide
CID 11754721

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The IUPAC name of 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide (CID 169147952) is 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide.
What is the SMILES notation for 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The canonical SMILES for 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide is CN(CCC(N)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The InChIKey is WPRWZXOBUDAHJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-35(12-11-22(31)38)24-15-25(36-13-10-17(16-36)14-23(32)39)37-28(33-24)26(18-6-8-19(29)9-7-18)27(34-37)20-4-2-3-5-21(20)30/h2-9,15,17H,10-14,16H2,1H3,(H2,31,38)(H2,32,39)/t17-/m1/s1.
What are the key properties of 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide has a molecular weight of 566.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide is sourced from PubChem (CID 169147952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).